4-amino-N-[4-(aminocarbonyl)phenyl]benzamide (CED0189898)

Record Information

Version

1.0

Creation Date

2016-06-03 12:15:56 UTC

Update Date

2026-08-19 05:01:21 UTC

Accession Number

CHEM044457

Identification

Common Name

4-amino-N-[4-(aminocarbonyl)phenyl]benzamide

Class

Small Molecule

Description

4-amino-N-[4-(aminocarbonyl)phenyl]benzamide is an organic compound with the formula C14H13N3O2 and an average molecular weight of 255.28 g/mol. 4-amino-N-[4-(aminocarbonyl)phenyl]benzamide belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has been identified in one recorded source: drinking water and water supply (drinking water). The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-N-(4-carbamoylphenyl)benzene-1-carboximidate	Generator

Chemical Formula

C₁₄H₁₃N₃O₂

Average Molecular Mass

255.277 g/mol

Monoisotopic Mass

255.101 g/mol

CAS Registry Number

74441-06-8

IUPAC Name

4-amino-N-(4-carbamoylphenyl)benzene-1-carboximidic acid

Traditional Name

4-amino-N-(4-carbamoylphenyl)benzenecarboximidic acid

SMILES

NC(=O)C1=CC=C(C=C1)N=C(O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C14H13N3O2/c15-11-5-1-10(2-6-11)14(19)17-12-7-3-9(4-8-12)13(16)18/h1-8H,15H2,(H2,16,18)(H,17,19)

InChI Key

FSPYMSUDIVFOHY-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
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Amino acid or derivatives
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organonitrogen compound
Organopnictogen compound
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxide
Organooxygen 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	0.13 g/L	ALOGPS
logP	1	ALOGPS
logP	1.81	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.8	ChemAxon
pKa (Strongest Basic)	3.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.13 m³·mol⁻¹	ChemAxon
Polarizability	27.11 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	splash10-0a4r-0090000000-01cb574f8f52d793fa16	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0079-0690000000-d11bbc5a2b34a1cf4197	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02i6-9220000000-71542ca1b627caba8d46	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-a6e4ff62025e9dae869d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w2c-3090000000-eabb28027aef505ecbac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9200000000-c79c481b15f00e58093d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2561.0	Log mg/kg	[1400:4600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

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	Protein mono-ADP-ribosyltransferase PARP10	Q53GL7	Humans	Predicted (SEA)	8.95266
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP14	Q460N5	Humans	Predicted (SEA)	9.41976
Click to view 3D structure	tRNA (guanine-N(1)-)-methyltransferase	P0A873	Escherichia coli (strain K12)	Predicted (SEA)	1.47914
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP15	Q460N3	Humans	Predicted (SEA)	4.9045
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP16	Q8N5Y8	Humans	Predicted (SEA)	2.41333
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP12	Q9H0J9	Humans	Predicted (SEA)	14.2464
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	485.857
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	430.818
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	1163.3
Click to view 3D structure	Tyrosinase	O42713	Agaricus bisporus	Predicted (SEA)	28.1814
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	1407.67
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	985.727
Click to view 3D structure	Protective antigen	P13423	Bacillus anthracis	Predicted (SEA)	55.3508
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	742.448
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	658.293
Click to view 3D structure	D-aspartate oxidase	Q922Z0	Mus musculus	Predicted (SEA)	3.34752
Click to view 3D structure	D-aspartate oxidase	D3ZDM7	Rattus norvegicus	Predicted (SEA)	3.34752
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	544.633
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	410.11
Click to view 3D structure	Serine/threonine-protein kinase Chk2	O96017	Humans	Predicted (SEA)	1909.25
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	333.584
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	1403.31
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	467.952
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	218.445
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	2959.67