ContaminantDB: Diperodon hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:05:37 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018248

Identification

Common Name

Diperodon hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Phenyl{2-[(phenyl-C-hydroxycarbonimidoyl)oxy]-3-(piperidin-1-yl)propoxy}carboximidate hydrochloride	Generator

Chemical Formula

C₂₂H₂₈ClN₃O₄

Average Molecular Mass

433.930 g/mol

Monoisotopic Mass

433.177 g/mol

CAS Registry Number

537-12-2

IUPAC Name

N-phenyl{2-[(phenyl-C-hydroxycarbonimidoyl)oxy]-3-(piperidin-1-yl)propoxy}carboximidic acid hydrochloride

Traditional Name

N-phenyl{2-[(phenyl-C-hydroxycarbonimidoyl)oxy]-3-(piperidin-1-yl)propoxy}carboximidic acid hydrochloride

SMILES

Cl.OC(OCC(CN1CCCCC1)OC(O)=NC1=CC=CC=C1)=NC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H27N3O4.ClH/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19;/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27);1H

InChI Key

OWULVAZDMWJBLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylcarbamic acid esters

Direct Parent

Phenylcarbamic acid esters

Alternative Parents

Substituents

Phenylcarbamic acid ester
Piperidine
Carbamic acid ester
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Amine
Hydrochloride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
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	0.025 g/L	ALOGPS
logP	2.91	ALOGPS
logP	2.76	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.88 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115 m³·mol⁻¹	ChemAxon
Polarizability	42.09 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-5921100000-cdc33320355ba1c5ce50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-7c3d6999d140b2fc25fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-7c3d6999d140b2fc25fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000900000-7c3d6999d140b2fc25fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-87df2a341e0e935ba8a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000900000-87df2a341e0e935ba8a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000900000-87df2a341e0e935ba8a0	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

DBSALT001677

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

10830

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

Diperodon hydrochloride (CHEM018248)

Structure for CHEM018248: Diperodon hydrochloride