ContaminantDB: 1H-Azepine-1-carboxamide, N,N'-1,6-hexanediylbis[hexahydro-2-oxo-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:04:25 UTC

Update Date

2016-11-09 01:14:41 UTC

Accession Number

CHEM012928

Identification

Common Name

1H-Azepine-1-carboxamide, N,N'-1,6-hexanediylbis[hexahydro-2-oxo-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(6-{[hydroxy(2-oxoazepan-1-yl)methylidene]amino}hexyl)-2-oxoazepane-1-carboximidate	Generator

Chemical Formula

C₂₀H₃₄N₄O₄

Average Molecular Mass

394.516 g/mol

Monoisotopic Mass

394.258 g/mol

CAS Registry Number

5888-87-9

IUPAC Name

N-(6-{[hydroxy(2-oxoazepan-1-yl)methylidene]amino}hexyl)-2-oxoazepane-1-carboximidic acid

Traditional Name

N-(6-{[hydroxy(2-oxoazepan-1-yl)methylidene]amino}hexyl)-2-oxoazepane-1-carboximidic acid

SMILES

OC(=NCCCCCCN=C(O)N1CCCCCC1=O)N1CCCCCC1=O

InChI Identifier

InChI=1S/C20H34N4O4/c25-17-11-5-3-9-15-23(17)19(27)21-13-7-1-2-8-14-22-20(28)24-16-10-4-6-12-18(24)26/h1-16H2,(H,21,27)(H,22,28)

InChI Key

YOVRNJUIHVNXCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Caprolactams

Direct Parent

Caprolactams

Alternative Parents

Substituents

Caprolactam
Azepane
N-acyl urea
Ureide
Dicarboximide
Urea
Carbonic acid derivative
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.11 g/L	ALOGPS
logP	2.43	ALOGPS
logP	3.31	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	-0.067	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.98 m³·mol⁻¹	ChemAxon
Polarizability	45.19 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	splash10-0002-0329000000-ec810fd0a5b3e93118db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1911000000-3717473e47d04eb79b24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-8900000000-6aae40712e8b18da43b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0529000000-7feaeff60dfea8213978	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-1934000000-6c4f3b6c5fce1e0ab258	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-5904000000-53b247a01a2a409c8053	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

79991

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

1H-Azepine-1-carboxamide, N,N'-1,6-hexanediylbis[hexahydro-2-oxo- (CHEM012928)

Structure for CHEM012928: 1H-Azepine-1-carboxamide, N,N'-1,6-hexanediylbis[hexahydro-2-oxo-