ContaminantDB: Ethyl 4-(2-amino-4-chloroanilino)piperidine-1-carboxylate

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:23:58 UTC

Update Date

2026-08-19 06:49:34 UTC

Accession Number

CHEM020760

Identification

Common Name

Ethyl 4-(2-amino-4-chloroanilino)piperidine-1-carboxylate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylic acid	Generator

Chemical Formula

C₁₄H₂₀ClN₃O₂

Average Molecular Mass

297.780 g/mol

Monoisotopic Mass

297.124 g/mol

CAS Registry Number

53786-45-1

IUPAC Name

ethyl 4-(2-amino-4-chloroanilino)piperidine-1-carboxylate

Traditional Name

ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate

SMILES

CCOC(=O)N1CCC(CC1)NC1=C(N)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-11(6-8-18)17-13-4-3-10(15)9-12(13)16/h3-4,9,11,17H,2,5-8,16H2,1H3

InChI Key

PPCPQDDCMQRJLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinecarboxylic acids and derivatives

Direct Parent

Piperidinecarboxylic acids

Alternative Parents

Substituents

Piperidinecarboxylic acid
Aniline or substituted anilines
Phenylalkylamine
4-aminopiperidine
Secondary aliphatic/aromatic amine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Carbamic acid ester
Carbonic acid derivative
Azacycle
Secondary amine
Organic oxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen 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	0.37 g/L	ALOGPS
logP	2.55	ALOGPS
logP	1.45	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	4.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.85 m³·mol⁻¹	ChemAxon
Polarizability	31.83 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	splash10-000t-0090000000-4e188c6b9abff49f41fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pe9-1190000000-212495d9f3fd5ec41282	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053s-8960000000-e9979770d797e5365829	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-1090000000-627d1d622eded8b8c4ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2190000000-904d9b3ce6a18e181563	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-6950000000-92ce9c4e3a7e6eaf8faa	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

104609

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

Ethyl 4-(2-amino-4-chloroanilino)piperidine-1-carboxylate (CHEM020760)

Structure for CHEM020760: Ethyl 4-(2-amino-4-chloroanilino)piperidine-1-carboxylate