ContaminantDB: Benzamide, N-(4-methyl-3-nitrophenyl)-4-[(4-methyl-1-piperazinyl)methyl]-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:35:42 UTC

Update Date

2026-03-31 17:36:11 UTC

Accession Number

CHEM043091

Identification

Common Name

Benzamide, N-(4-methyl-3-nitrophenyl)-4-[(4-methyl-1-piperazinyl)methyl]-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₄O₃

Average Molecular Mass

368.437 g/mol

Monoisotopic Mass

368.185 g/mol

CAS Registry Number

581076-60-0

IUPAC Name

N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

Traditional Name

N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

SMILES

CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(=C(C)C=C2)N(=O)=O)CC1

InChI Identifier

InChI=1S/C20H24N4O3/c1-15-3-8-18(13-19(15)24(26)27)21-20(25)17-6-4-16(5-7-17)14-23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)

InChI Key

GHWOXPOJAZVXAK-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
Benzamide
Benzoic acid or derivatives
Nitrobenzene
Nitrotoluene
Nitroaromatic compound
Benzoyl
Benzylamine
Phenylmethylamine
Toluene
N-methylpiperazine
N-alkylpiperazine
Aralkylamine
Piperazine
1,4-diazinane
Organic nitro compound
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
C-nitro compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Azacycle
Carboxylic acid derivative
Organic oxoazanium
Organic zwitterion
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.072 g/L	ALOGPS
logP	2.83	ALOGPS
logP	3.31	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.55 m³·mol⁻¹	ChemAxon
Polarizability	40.59 Å³	ChemAxon
Number of Rings	3	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	splash10-014i-0169000000-fbf539fa17a3ba18272b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0593000000-5fc111d4724d7f0acd3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-6910000000-59e2d05ca2b79cff7398	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-1009000000-79ea0f9ebf097bc4a1ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-4409000000-f40993dea6c1d3c0c3e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f8d-9600000000-a0356f7e7cf2ba458806	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

29984087

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

Benzamide, N-(4-methyl-3-nitrophenyl)-4-[(4-methyl-1-piperazinyl)methyl]- (CHEM043091)

Structure for CHEM043091: Benzamide, N-(4-methyl-3-nitrophenyl)-4-[(4-methyl-1-piperazinyl)methyl]-