N,N'-(2-chloro-5-methyl-1,4-phenylene)bis[3-oxobutyramide] (CED0174263)

Record Information

Version

1.0

Creation Date

2016-06-03 12:13:39 UTC

Update Date

2026-08-19 10:32:59 UTC

SynCED ID

CED0174263

Secondary Accession Numbers

CHEM044424

Identification

Common Name

N,N'-(2-chloro-5-methyl-1,4-phenylene)bis[3-oxobutyramide]

Class

Small Molecule

Description

N,N'-(2-chloro-5-methyl-1,4-phenylene)bis[3-oxobutyramide] belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C15H17ClN2O4 and an average molecular weight of 324.76 g/mol. It has been identified in one recorded source, specifically drinking water and water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇ClN₂O₄

Average Molecular Mass

324.760 g/mol

Monoisotopic Mass

324.088 g/mol

CAS Registry Number

41131-65-1

IUPAC Name

N-[2-chloro-5-methyl-4-(3-oxobutanamido)phenyl]-3-oxobutanamide

Traditional Name

N-[2-chloro-5-methyl-4-(3-oxobutanamido)phenyl]-3-oxobutanamide

SMILES

CC(=O)CC(=O)NC1=CC(Cl)=C(NC(=O)CC(C)=O)C=C1C

InChI Identifier

InChI=1S/C15H17ClN2O4/c1-8-4-13(18-15(22)6-10(3)20)11(16)7-12(8)17-14(21)5-9(2)19/h4,7H,5-6H2,1-3H3,(H,17,21)(H,18,22)

InChI Key

BXICAEQXJKTNSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Diaminotoluene
Anilide
N-arylamide
Chlorobenzene
Halobenzene
Toluene
Fatty acyl
1,3-dicarbonyl compound
Fatty amide
Aryl halide
Aryl chloride
Carboxamide group
Secondary carboxylic acid amide
Ketone
Carboxylic acid derivative
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organochloride
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	0.022 g/L	ALOGPS
logP	1.13	ALOGPS
logP	2.01	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.34 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.42 m³·mol⁻¹	ChemAxon
Polarizability	32.33 Å³	ChemAxon
Number of Rings	1	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	splash10-0a70-1069000000-203e2f6c604f1a1827b2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4u-4493000000-2a8b9e72c3da7b4704e7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a5l-6930000000-7e4060beb7690f087060	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0029000000-cce11dea1be8e886e057	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05a9-3294000000-67a4553b633cd7d8fe38	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-8920000000-aadcb6c9d4762e0ea5e0	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2653.0 Log mg/kg [1500:4700]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
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
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	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	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.323 Statistical Significance 0.0134 Supporting Reference Compounds 117 E-value 104.396
Click to view 3D structure	Chloride intracellular channel protein 1	O00299	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.269 Low confidence Statistical Significance 9.30e-04 Supporting Reference Compounds 1 E-value 7.23998
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.29 Low confidence Statistical Significance 0.055 Supporting Reference Compounds 201 E-value 428.015
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.29 Low confidence Statistical Significance 0.3557 Supporting Reference Compounds 1301 E-value 2769.49
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.29 Low confidence Statistical Significance 0.2726 Supporting Reference Compounds 763 E-value 2122.48
Click to view 3D structure	Receptor tyrosine-protein kinase erbB-2	P04626	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.29 Low confidence Statistical Significance 0.2573 Supporting Reference Compounds 674 E-value 2002.75
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.29 Low confidence Statistical Significance 0.4684 Supporting Reference Compounds 1245 E-value 3646.38
Click to view 3D structure	Photosystem II protein D1	P06402	Marchantia polymorpha	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.273 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 2 E-value 31.4511
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.29 Low confidence Statistical Significance 0.3544 Supporting Reference Compounds 1029 E-value 2759.13
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.29 Low confidence Statistical Significance 0.3929 Supporting Reference Compounds 1130 E-value 3059.09
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.29 Low confidence Statistical Significance 0.554 Supporting Reference Compounds 1538 E-value 4313.24
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.29 Low confidence Statistical Significance 0.3095 Supporting Reference Compounds 707 E-value 2409.43
Click to view 3D structure	P-type sodium-transporting ATPase4	A0A143ZZK9	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0104 Supporting Reference Compounds 1 E-value 80.9632
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.29 Low confidence Statistical Significance 0.1359 Supporting Reference Compounds 425 E-value 1058.28
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.323 Statistical Significance 0.1018 Supporting Reference Compounds 296 E-value 792.272
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.298 Low confidence Statistical Significance 0.022 Supporting Reference Compounds 60 E-value 171.58
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.298 Low confidence Statistical Significance 0.0266 Supporting Reference Compounds 68 E-value 207.157
Click to view 3D structure	Nucleotide-binding oligomerization domain-containing protein 2	Q9HC29	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.317 Statistical Significance 0.0291 Supporting Reference Compounds 71 E-value 226.775
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.275 Low confidence Statistical Significance 0.0504 Supporting Reference Compounds 106 E-value 392.049
Click to view 3D structure	Low-density lipoprotein receptor	P01130	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.246 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 1 E-value 60.8781
Click to view 3D structure	Mediator of RNA polymerase II transcription subunit 15	Q6FRS9	Candida glabrata (strain ATCC 2001 / CBS 138 / JCM 3761 / NBRC 0622 /NRRL Y-65) (Yeast) (Torulopsis glabrata)	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.245 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 1 E-value 22.3427
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.323 Statistical Significance 0.0891 Supporting Reference Compounds 166 E-value 693.403
Click to view 3D structure	DNA dC->dU-editing enzyme APOBEC-3G	Q9HC16	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.295 Low confidence Statistical Significance 0.008 Supporting Reference Compounds 76 E-value 62.1237
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.268 Low confidence Statistical Significance 0.4054 Supporting Reference Compounds 834 E-value 3156.16
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.268 Low confidence Statistical Significance 0.403 Supporting Reference Compounds 811 E-value 3137.4