ContaminantDB: N-(4-Amino-phenyl)-N-methyl-2-(4-methyl-piperazin-1-yl)-acetamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:31:04 UTC

Update Date

2016-11-09 01:23:22 UTC

Accession Number

CHEM045624

Identification

Common Name

N-(4-Amino-phenyl)-N-methyl-2-(4-methyl-piperazin-1-yl)-acetamide

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

Not Available

Chemical Formula

C₁₄H₂₂N₄O

Average Molecular Mass

262.357 g/mol

Monoisotopic Mass

262.179 g/mol

CAS Registry Number

262368-30-9

IUPAC Name

N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

Traditional Name

N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

SMILES

CN(C(=O)CN1CCN(C)CC1)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C14H22N4O/c1-16-7-9-18(10-8-16)11-14(19)17(2)13-5-3-12(15)4-6-13/h3-6H,7-11,15H2,1-2H3

InChI Key

LBWNQLVDYPNHAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-piperazineacetamides. These are heterocyclic compounds containing a piperazine ring, which N-substituted with an acetamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-piperazineacetamides

Alternative Parents

Substituents

Alpha-amino acid or derivatives
N-piperazineacetamide
Anilide
Aniline or substituted anilines
N-methylpiperazine
N-alkylpiperazine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Tertiary amine
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Amine
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	12.8 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-0.015	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	17.59	ChemAxon
pKa (Strongest Basic)	7.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.22 m³·mol⁻¹	ChemAxon
Polarizability	29.73 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	splash10-03di-0790000000-156adf33773d58916d26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-c05b6dea8597e1ec1ad4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9300000000-2e432b5eac7730703cbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-1c01e2c0550ca9bf8a55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1690000000-52f590b708d4ef425b1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-6900000000-7830dd88f45148974f6a	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

21927707

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

N-(4-Amino-phenyl)-N-methyl-2-(4-methyl-piperazin-1-yl)-acetamide (CHEM045624)

Structure for CHEM045624: N-(4-Amino-phenyl)-N-methyl-2-(4-methyl-piperazin-1-yl)-acetamide