ChemFOnt: Showing chemical card for 4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid (CFc000228831)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:03 UTC

Chemfont ID

CFc000228831

Molecule Identification

Common Name

4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid

Definition

4-(2-{4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-yl}ethyl)benzoic acid belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Based on a literature review very few articles have been published on 4-(2-{4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-yl}ethyl)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2-{4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-yl}ethyl)benzoate	Generator
4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid	Generator

Chemical Formula

C₂₂H₂₅ClN₂O₂

Average Molecular Weight

384.9

Monoisotopic Molecular Weight

384.1604558

IUPAC Name

1-[2-(4-carboxyphenyl)ethyl]-4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-ium

Traditional Name

1-[2-(4-carboxyphenyl)ethyl]-4-[3-(4-chlorophenyl)prop-2-en-1-yl]piperazin-1-ium

CAS Registry Number

Not Available

SMILES

[O-]C(=O)C1=CC=C(CC[NH+]2CCN(CC=CC3=CC=C(Cl)C=C3)CC2)C=C1

InChI Identifier

InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)

InChI Key

YQIGCNRBMYEJID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
Benzoic acid or derivatives
Benzoic acid
Styrene
Benzoyl
Halobenzene
N-alkylpiperazine
Chlorobenzene
Aralkylamine
1,4-diazinane
Aryl chloride
Piperazine
Aryl halide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organohalogen compound
Organochloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	3.68	ALOGPS
logP	1.94	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	8.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.25 m³·mol⁻¹	ChemAxon
Polarizability	43.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0249297

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22906101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114892

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid (CFc000228831)

MOL for CFc000228831 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid)

3D MOL for CFc000228831 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid)

3D SDF for CFc000228831 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid)

3D-SDF for CFc000228831 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid)

PDB for CFc000228831 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid)

3D PDB for CFc000228831 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid)

SMILES for CFc000228831 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid)

INCHI for CFc000228831 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid)

Structure for CFc000228831 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid)

3D Structure for CFc000228831 (4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid)