ChemFOnt: Showing chemical card for 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone (CFc000229579)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:24 UTC

Chemfont ID

CFc000229579

Molecule Identification

Common Name

1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone

Definition

1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone, also known as 1-((3,4-dichlorophenyl)acetyl)-4-acetyl-2-(1-pyrrolidinylmethyl)piperazine or methyl 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylate fumarate, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GR 89696, (R)-Isomer, (e)-2-butenedioate (1:1)	MeSH
1-((3,4-Dichlorophenyl)acetyl)-4-acetyl-2-(1-pyrrolidinylmethyl)piperazine	MeSH
Methyl 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylate fumarate	MeSH

Chemical Formula

C₁₉H₂₅Cl₂N₃O₂

Average Molecular Weight

398.33

Monoisotopic Molecular Weight

397.1323825

IUPAC Name

1-{4-acetyl-2-[(pyrrolidin-1-yl)methyl]piperazin-1-yl}-2-(3,4-dichlorophenyl)ethan-1-one

Traditional Name

1-[4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)CC1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3

InChI Key

IMYIXKWHJNYXNZ-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
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
1,4-diazinane
N-alkylpyrrolidine
Piperazine
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organonitrogen 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	0.088 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.02	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.14 m³·mol⁻¹	ChemAxon
Polarizability	41.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250045

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14609090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15645956

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone (CFc000229579)

MOL for CFc000229579 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

3D MOL for CFc000229579 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

3D SDF for CFc000229579 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

3D-SDF for CFc000229579 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

PDB for CFc000229579 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

3D PDB for CFc000229579 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

SMILES for CFc000229579 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

INCHI for CFc000229579 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

Structure for CFc000229579 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)

3D Structure for CFc000229579 (1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone)