ContaminantDB: 2-[(2,3-dihydro-1,3-dioxo-1H-isoindol-5-yl)azo]-N-(2,4-dimethylphenyl)-3-oxobutanamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:43:41 UTC

Update Date

2016-11-09 01:23:15 UTC

Accession Number

CHEM044970

Identification

Common Name

2-[(2,3-dihydro-1,3-dioxo-1H-isoindol-5-yl)azo]-N-(2,4-dimethylphenyl)-3-oxobutanamide

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
N-(2,4-Dimethylphenyl)-2-[2-(3-hydroxy-1-oxo-1H-isoindol-6-yl)diazen-1-yl]-3-oxobutanimidate	Generator

Chemical Formula

C₂₀H₁₈N₄O₄

Average Molecular Mass

378.388 g/mol

Monoisotopic Mass

378.133 g/mol

CAS Registry Number

Not Available

IUPAC Name

N-(2,4-dimethylphenyl)-2-[2-(3-hydroxy-1-oxo-1H-isoindol-6-yl)diazen-1-yl]-3-oxobutanimidic acid

Traditional Name

N-(2,4-dimethylphenyl)-2-[2-(1-hydroxy-3-oxoisoindol-5-yl)diazen-1-yl]-3-oxobutanimidic acid

SMILES

CC(=O)C(N=NC1=CC2=C(C=C1)C(O)=NC2=O)C(O)=NC1=C(C)C=C(C)C=C1

InChI Identifier

InChI=1S/C20H18N4O4/c1-10-4-7-16(11(2)8-10)21-20(28)17(12(3)25)24-23-13-5-6-14-15(9-13)19(27)22-18(14)26/h4-9,17H,1-3H3,(H,21,28)(H,22,26,27)

InChI Key

GJGFLTAKFLXPES-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Phthalimide
Isoindolone
Isoindoline
Isoindole
Isoindole or derivatives
Anilide
M-xylene
N-arylamide
Xylene
Fatty acyl
Monocyclic benzene moiety
Fatty amide
1,3-dicarbonyl compound
Benzenoid
Carboxylic acid imide
Carboxylic acid imide, n-unsubstituted
Secondary carboxylic acid amide
Azo compound
Ketone
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.016 g/L	ALOGPS
logP	2.83	ALOGPS
logP	3.91	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	0.34	ChemAxon
pKa (Strongest Basic)	2.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.04 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.89 m³·mol⁻¹	ChemAxon
Polarizability	39.05 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	splash10-024i-0729000000-5a3fba40413439f37e14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0911000000-6edd741616bccb4a113d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-4910000000-448dfed69a076b2d33e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-0957000000-57c7790bad3567a0aa41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-008i-1986000000-0e10eb8ccf1fdd425694	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02fx-4900000000-795981f74112238282fb	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

20670469

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-[(2,3-dihydro-1,3-dioxo-1H-isoindol-5-yl)azo]-N-(2,4-dimethylphenyl)-3-oxobutanamide (CHEM044970)

Structure for CHEM044970: 2-[(2,3-dihydro-1,3-dioxo-1H-isoindol-5-yl)azo]-N-(2,4-dimethylphenyl)-3-oxobutanamide