ContaminantDB: GR 103691

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:41:07 UTC

Update Date

2016-11-09 01:15:40 UTC

Accession Number

CHEM017837

Identification

Common Name

GR 103691

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
4''-Acetyl-N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)(1,1''-biphenyl)-4-carboxamide	MeSH

Chemical Formula

C₃₀H₃₅N₃O₃

Average Molecular Mass

485.628 g/mol

Monoisotopic Mass

485.268 g/mol

CAS Registry Number

162408-66-4

IUPAC Name

4'-acetyl-N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-[1,1'-biphenyl]-4-carboxamide

Traditional Name

4'-acetyl-N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-[1,1'-biphenyl]-4-carboxamide

SMILES

COC1=CC=CC=C1N1CCN(CCCCNC(=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C(C)=O)CC1

InChI Identifier

InChI=1S/C30H35N3O3/c1-23(34)24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(35)31-17-5-6-18-32-19-21-33(22-20-32)28-7-3-4-8-29(28)36-2/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,31,35)

InChI Key

JARNORYOPMINDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Biphenyl
Phenylpiperazine
N-arylpiperazine
Acetophenone
Benzamide
Benzoic acid or derivatives
Aminophenyl ether
Methoxyaniline
Anisole
Aniline or substituted anilines
Dialkylarylamine
Methoxybenzene
Aryl alkyl ketone
Benzoyl
Tertiary aliphatic/aromatic amine
Phenoxy compound
Phenol ether
Alkyl aryl ether
N-alkylpiperazine
Benzenoid
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Organonitrogen 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	0.0036 g/L	ALOGPS
logP	4.82	ALOGPS
logP	4.43	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.88 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	146.11 m³·mol⁻¹	ChemAxon
Polarizability	57.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0020900000-77344c7bde914a299af8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-0191500000-693d378e54c2f55ce9a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-5980100000-21003aada33f2dc658b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0010900000-bfcef0b1b64cfb711976	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-0240900000-2efd700fa666bc88724c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000g-7970100000-123f23b8c55593624ac3	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

4302960

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

GR 103691 (CHEM017837)

Structure for CHEM017837: GR 103691