ContaminantDB: 2-Isobutyryl-3,N-diphenylacrylamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:21:47 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044544

Identification

Common Name

2-Isobutyryl-3,N-diphenylacrylamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methyl-3-oxo-N-phenyl-2-(phenylmethylidene)pentanimidate	Generator

Chemical Formula

C₁₉H₁₉NO₂

Average Molecular Mass

293.366 g/mol

Monoisotopic Mass

293.142 g/mol

CAS Registry Number

125971-57-5

IUPAC Name

4-methyl-3-oxo-N-phenyl-2-(phenylmethylidene)pentanimidic acid

Traditional Name

4-methyl-3-oxo-N-phenyl-2-(phenylmethylidene)pentanimidic acid

SMILES

CC(C)C(=O)C(=CC1=CC=CC=C1)C(O)=NC1=CC=CC=C1

InChI Identifier

InChI=1S/C19H19NO2/c1-14(2)18(21)17(13-15-9-5-3-6-10-15)19(22)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,20,22)

InChI Key

SMUFHBOCNIUNPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid amides

Direct Parent

Cinnamic acid amides

Alternative Parents

Substituents

Cinnamic acid amide
Anilide
N-arylamide
Monocyclic benzene moiety
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Fatty amide
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Carboxamide group
Secondary carboxylic acid amide
Ketone
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organonitrogen 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	0.0019 g/L	ALOGPS
logP	3.76	ALOGPS
logP	5.24	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	3.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.92 m³·mol⁻¹	ChemAxon
Polarizability	33.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-0006-2090000000-9ac5d5e65daf13537622	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9050000000-5605b3dda2ea5309a8d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9100000000-435a7a7858f84f3c7457	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-02348cfddc303634b7dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-1390000000-f0cf9f352f3273744149	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8910000000-ba3940935585dfec5cd2	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

53394866

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

2-Isobutyryl-3,N-diphenylacrylamide (CHEM044544)

Structure for CHEM044544: 2-Isobutyryl-3,N-diphenylacrylamide