Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl](pyridin-2-yl)amino]propanoate (CED0085734)

Record Information

Version

1.0

Creation Date

2016-06-03 12:18:21 UTC

Update Date

2026-08-20 00:31:04 UTC

SynCED ID

CED0085734

Secondary Accession Numbers

CHEM044493

Identification

Common Name

Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl](pyridin-2-yl)amino]propanoate

Class

Small Molecule

Description

Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl](pyridin-2-yl)amino]propanoate is an organic compound with the formula C18H20N4O5 and an average molecular weight of 372.38 g/mol. Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl](pyridin-2-yl)amino]propanoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid substance has been found in or released from two recorded sources: indoor air and drinking water. Exposure to the compound occurs through oral and inhalation routes.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 3-(4-(methylamino)-3-nitro-N-(pyridin-2-yl)benzamido)propanoic acid	Generator

Chemical Formula

C₁₈H₂₀N₄O₅

Average Molecular Mass

372.381 g/mol

Monoisotopic Mass

372.143 g/mol

CAS Registry Number

429659-01-8

IUPAC Name

ethyl 3-{1-[4-(methylamino)-3-nitrophenyl]-N-(pyridin-2-yl)formamido}propanoate

Traditional Name

ethyl 3-{1-[4-(methylamino)-3-nitrophenyl]-N-(pyridin-2-yl)formamido}propanoate

SMILES

CCOC(=O)CCN(C(=O)C1=CC(=C(NC)C=C1)N(=O)=O)C1=CC=CC=N1

InChI Identifier

InChI=1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3

InChI Key

FYSFQBXGCDIVMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Alkyl-phenylketone
Butyrophenone
Benzamide
Benzoic acid or derivatives
Nitrobenzene
Phenylpropane
Phenylketone
Gamma-keto acid
Phenol ether
Benzoyl
Anisole
Aryl ketone
Aryl alkyl ketone
Phenoxy compound
Methoxybenzene
Nitroaromatic compound
Fatty acid methyl ester
Fatty acid ester
Alkyl aryl ether
Keto acid
Fatty acyl
Methyl ester
Carboxamide group
Carboxylic acid ester
C-nitro compound
Ketone
Secondary carboxylic acid amide
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Ether
Organic oxoazanium
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic zwitterion
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.097 g/L	ALOGPS
logP	2.47	ALOGPS
logP	2.59	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.93	ChemAxon
pKa (Strongest Basic)	2.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.35 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	100.68 m³·mol⁻¹	ChemAxon
Polarizability	37.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fs-0509000000-95f591b95dc2435bf968	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fba-2948000000-9ac6fd33907604bb8f4c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-4900000000-f3495041e205edf4861e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-0009000000-352bd50046df623602d7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fs-4769000000-fe02ae69b9382f3b230a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0g4l-6960000000-8f1bc581d879343ddce0	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2044.0 Log mg/kg [1100:3600]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

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	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.365 Statistical Significance 0.064 Supporting Reference Compounds 953 E-value 498.624
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.365 Statistical Significance 0.0348 Supporting Reference Compounds 376 E-value 270.915
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.432 Statistical Significance 0.0433 Supporting Reference Compounds 331 E-value 337.399
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.314 Statistical Significance 0.0144 Supporting Reference Compounds 226 E-value 112.414
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.314 Statistical Significance 0.0144 Supporting Reference Compounds 227 E-value 112.414
Click to view 3D structure	Krueppel-like factor 10	Q13118	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.286 Low confidence Statistical Significance 5.90e-04 Supporting Reference Compounds 1 E-value 4.5931
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.333 Statistical Significance 0.0075 Supporting Reference Compounds 117 E-value 58.2312
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.301 Statistical Significance 0.0212 Supporting Reference Compounds 166 E-value 164.962
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.301 Statistical Significance 0.0092 Supporting Reference Compounds 111 E-value 71.5434
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.276 Low confidence Statistical Significance 0.0375 Supporting Reference Compounds 296 E-value 291.701
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.295 Low confidence Statistical Significance 0.0579 Supporting Reference Compounds 425 E-value 450.825
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.308 Statistical Significance 0.0159 Supporting Reference Compounds 117 E-value 123.936
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.314 Statistical Significance 0.0355 Supporting Reference Compounds 205 E-value 276.053
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.277 Low confidence Statistical Significance 0.1424 Supporting Reference Compounds 524 E-value 1108.26
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.295 Low confidence Statistical Significance 0.011 Supporting Reference Compounds 104 E-value 85.6341
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.284 Low confidence Statistical Significance 0.3922 Supporting Reference Compounds 1245 E-value 3053.64
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.286 Low confidence Statistical Significance 0.0177 Supporting Reference Compounds 93 E-value 137.715
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.28 Low confidence Statistical Significance 0.1373 Supporting Reference Compounds 565 E-value 1068.64
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.333 Statistical Significance 0.0369 Supporting Reference Compounds 126 E-value 287.186
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.269 Low confidence Statistical Significance 0.1633 Supporting Reference Compounds 532 E-value 1271.28
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.284 Low confidence Statistical Significance 0.0865 Supporting Reference Compounds 391 E-value 673.396
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.267 Low confidence Statistical Significance 0.096 Supporting Reference Compounds 298 E-value 747.041
Click to view 3D structure	Lysine-specific demethylase 5B	Q9UGL1	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.333 Statistical Significance 0.0064 Supporting Reference Compounds 50 E-value 49.7457
Click to view 3D structure	Lysine-specific demethylase 6A	O15550	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.333 Statistical Significance 9.60e-04 Supporting Reference Compounds 12 E-value 7.47353
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.272 Low confidence Statistical Significance 0.0524 Supporting Reference Compounds 114 E-value 408.008