Ethyl (2s)-2-benzamido-5-(diaminomethylideneamino)pentanoate (CED0164951)

Record Information

Version

1.0

Creation Date

2026-08-19 12:11:41 UTC

Update Date

2026-08-19 12:11:41 UTC

SynCED ID

CED0164951

Secondary Accession Numbers

CHEM185786

Identification

Common Name

Ethyl (2s)-2-benzamido-5-(diaminomethylideneamino)pentanoate

Class

Small Molecule

Description

Ethyl (2s)-2-benzamido-5-(diaminomethylideneamino)pentanoate is an organic compound with the formula C15H22N4O3 and an average molecular weight of 306.36 g/mol. Ethyl (2s)-2-benzamido-5-(diaminomethylideneamino)pentanoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance is found in or released from one recorded source: Electrical & Electronic Equipment (Thin Magnetic Films).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂N₄O₃

Average Molecular Mass

306.360 g/mol

Monoisotopic Mass

306.169 g/mol

CAS Registry Number

971-21-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1

InChI Key

YQDHCCVUYCIGSW-LBPRGKRZSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1545.0 Log mg/kg [870:2700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000538	Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	PubChem
CEDs000657	Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Neuropeptide Y receptor type 2	P49146	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.379 Statistical Significance 0.0165 Supporting Reference Compounds 57 E-value 128.14
Click to view 3D structure	Transmembrane protease serine 11D	O60235	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.384 Statistical Significance 0.0035 Supporting Reference Compounds 10 E-value 27.3251
Click to view 3D structure	Mas-related G protein-coupled receptor X1	Q1L4E8	Macaca mulatta	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.326 Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.346 Statistical Significance 0.0336 Supporting Reference Compounds 186 E-value 261.885
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.346 Statistical Significance 0.0324 Supporting Reference Compounds 166 E-value 251.998
Click to view 3D structure	Melanocyte-stimulating hormone receptor	Q01727	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.342 Statistical Significance 0.0211 Supporting Reference Compounds 31 E-value 163.95
Click to view 3D structure	Suppressor of tumorigenicity 14 protein	Q9Y5Y6	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.342 Statistical Significance 0.0136 Supporting Reference Compounds 74 E-value 106.186
Click to view 3D structure	Neuropilin-2	O60462	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.316 Statistical Significance 5.70e-04 Supporting Reference Compounds 1 E-value 4.43741
Click to view 3D structure	Melanocortin receptor 3	P33033	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.347 Statistical Significance 0.0195 Supporting Reference Compounds 23 E-value 152.195
Click to view 3D structure	Furin	P09958	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.355 Statistical Significance 0.0085 Supporting Reference Compounds 16 E-value 65.8604
Click to view 3D structure	Neuropeptide FF receptor 2	Q9Y5X5	Humans	Predicted (SEA)	Prediction Confidence Score 0.415 Applicability Domain 0.429 Statistical Significance 0.0092 Supporting Reference Compounds 25 E-value 71.8548
Click to view 3D structure	Neuropeptide FF receptor 1	Q9GZQ6	Humans	Predicted (SEA)	Prediction Confidence Score 0.415 Applicability Domain 0.429 Statistical Significance 0.0079 Supporting Reference Compounds 21 E-value 61.6566
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 0.426 Statistical Significance 0.0105 Supporting Reference Compounds 284 E-value 81.5081
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.426 Statistical Significance 0.0125 Supporting Reference Compounds 331 E-value 97.0001
Click to view 3D structure	Neuropeptide FF receptor 2	Q924H0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.429 Statistical Significance 0.0015 Supporting Reference Compounds 5 E-value 11.6774
Click to view 3D structure	Plasminogen	P00747	Humans	Predicted (SEA)	Prediction Confidence Score 0.362 Applicability Domain 0.426 Statistical Significance 0.0119 Supporting Reference Compounds 195 E-value 92.8741
Click to view 3D structure	Urokinase-type plasminogen activator	P00749	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.426 Statistical Significance 0.0042 Supporting Reference Compounds 151 E-value 32.7745
Click to view 3D structure	Neuropeptide Y receptor type 1	P25929	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.379 Statistical Significance 0.0139 Supporting Reference Compounds 65 E-value 108.21
Click to view 3D structure	Transmembrane protease serine 2	O15393	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.426 Statistical Significance 0.0034 Supporting Reference Compounds 23 E-value 26.3909
Click to view 3D structure	Neuropeptide Y receptor type 4	P50391	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.379 Statistical Significance 0.0127 Supporting Reference Compounds 23 E-value 98.7907
Click to view 3D structure	Neuroendocrine convertase 1	P29120	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.355 Statistical Significance 0.0041 Supporting Reference Compounds 2 E-value 31.996
Click to view 3D structure	Coagulation factor XII	P00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.426 Statistical Significance 0.0097 Supporting Reference Compounds 73 E-value 75.4359
Click to view 3D structure	Plasma kallikrein	P03952	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.426 Statistical Significance 0.0141 Supporting Reference Compounds 158 E-value 109.923
Click to view 3D structure	Nociceptin receptor	P41146	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.418 Statistical Significance 0.0164 Supporting Reference Compounds 73 E-value 127.751
Click to view 3D structure	Serine protease hepsin	P05981	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.426 Statistical Significance 0.0051 Supporting Reference Compounds 37 E-value 39.3917