ChemFOnt: Showing chemical card for 1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine (CFc000226196)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:15 UTC

Chemfont ID

CFc000226196

Molecule Identification

Common Name

1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine

Definition

4190-83-4 belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 4190-83-4.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀Cl₂N₂O₄

Average Molecular Weight

423.29

Monoisotopic Molecular Weight

422.0800125

IUPAC Name

2-(4-chlorophenoxy)-1-{4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl}ethan-1-one

Traditional Name

2-(4-chlorophenoxy)-1-{4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl}ethanone

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(OCC(=O)N2CCN(CC2)C(=O)COC2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C20H20Cl2N2O4/c21-15-1-5-17(6-2-15)27-13-19(25)23-9-11-24(12-10-23)20(26)14-28-18-7-3-16(22)4-8-18/h1-8H,9-14H2

InChI Key

AHMFDKPGQGSCJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Ether
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
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	0.045 g/L	ALOGPS
logP	3.24	ALOGPS
logP	2.73	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	16.26	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.08 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.11 m³·mol⁻¹	ChemAxon
Polarizability	43.17 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0246660

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1262194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1542697

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine (CFc000226196)

MOL for CFc000226196 (1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine)

3D MOL for CFc000226196 (1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine)

3D SDF for CFc000226196 (1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine)

3D-SDF for CFc000226196 (1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine)

PDB for CFc000226196 (1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine)

3D PDB for CFc000226196 (1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine)

SMILES for CFc000226196 (1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine)

INCHI for CFc000226196 (1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine)

Structure for CFc000226196 (1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine)

3D Structure for CFc000226196 (1,4-Bis-[(4-chloro-phenoxy)-acetyl]-piperazine)