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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:15:56 UTC

Update Date

2016-11-09 01:23:08 UTC

Accession Number

CHEM044457

Identification

Common Name

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

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0090000000-01cb574f8f52d793fa16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0690000000-d11bbc5a2b34a1cf4197	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02i6-9220000000-71542ca1b627caba8d46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-a6e4ff62025e9dae869d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w2c-3090000000-eabb28027aef505ecbac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-c79c481b15f00e58093d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3018508

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-amino-N-[4-(aminocarbonyl)phenyl]benzamide (CHEM044457)

Structure for CHEM044457: 4-amino-N-[4-(aminocarbonyl)phenyl]benzamide