ContaminantDB: lorcainide

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:27:28 UTC

Update Date

2016-11-09 01:22:49 UTC

Accession Number

CHEM042954

Identification

Common Name

lorcainide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4'-Chloro-N-(1-isopropyl-4-piperidinyl)-2-phenylacetanilide	HMDB
Lorcainide hydrochloride	HMDB
4'-Chloro-N-(1-isopropyl-4-piperidyl)-2-phenylacetanilide	HMDB
Lorcainid	HMDB
Lorcainide monohydrochloride	HMDB

Chemical Formula

C₂₂H₂₇ClN₂O

Average Molecular Mass

370.916 g/mol

Monoisotopic Mass

370.181 g/mol

CAS Registry Number

59729-31-6

IUPAC Name

N-(4-chlorophenyl)-2-phenyl-N-[1-(propan-2-yl)piperidin-4-yl]acetamide

Traditional Name

lorcainide

SMILES

CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3

InChI Key

XHOJAWVAWFHGHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Anilide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Piperidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	0.0075 g/L	ALOGPS
logP	4.59	ALOGPS
logP	4.31	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.18 m³·mol⁻¹	ChemAxon
Polarizability	40.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9440000000-15d6038071c0a1a4e316	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0019000000-924353820d8763a293e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-1397000000-3ad328a0ef23044619b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gdu-5980000000-b547e89cdc5a157ff158	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0019000000-d5125a5fb77b8b7061ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fr6-9364000000-5e79e75d1309e154e6f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f7o-5590000000-3b6cc606a2437c5b0f1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0139000000-ec7eb24fe97b967c6429	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9564000000-63b422a8539ceca953fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9330000000-4afb33871c22bc8594af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0039000000-42a8200f4869e3f08f6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fdo-7296000000-7014a1f9adc7a00e4db3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-4940000000-3ad4e8a60aafefb4a845	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

DB13653

HMDB ID

HMDB0041918

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

Lorcainide

Chemspider ID

39116

ChEBI ID

Not Available

PubChem Compound ID

42884

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

lorcainide (CHEM042954)

Structure for CHEM042954: lorcainide