ChemFOnt: Showing chemical card for 1,4-Bis((m-methoxyphenoxy)acetyl)piperazine (CFc000228033)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:35 UTC

Chemfont ID

CFc000228033

Molecule Identification

Common Name

1,4-Bis((m-methoxyphenoxy)acetyl)piperazine

Definition

1,4-Bis((m-methoxyphenoxy)acetyl)piperazine belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1,4-Bis((m-methoxyphenoxy)acetyl)piperazine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆N₂O₆

Average Molecular Weight

414.458

Monoisotopic Molecular Weight

414.179086565

IUPAC Name

2-(3-methoxyphenoxy)-1-{4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl}ethan-1-one

Traditional Name

2-(3-methoxyphenoxy)-1-{4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl}ethanone

CAS Registry Number

Not Available

SMILES

COC1=CC(OCC(=O)N2CCN(CC2)C(=O)COC2=CC=CC(OC)=C2)=CC=C1

InChI Identifier

InChI=1S/C22H26N2O6/c1-27-17-5-3-7-19(13-17)29-15-21(25)23-9-11-24(12-10-23)22(26)16-30-20-8-4-6-18(14-20)28-2/h3-8,13-14H,9-12,15-16H2,1-2H3

InChI Key

WGWYPXRRBQRVFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
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	0.043 g/L	ALOGPS
logP	2.56	ALOGPS
logP	1.21	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	16.26	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	109.43 m³·mol⁻¹	ChemAxon
Polarizability	43.96 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

HMDB0248498

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2295320

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3030073

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((m-methoxyphenoxy)acetyl)piperazine (CFc000228033)

MOL for CFc000228033 (1,4-Bis((m-methoxyphenoxy)acetyl)piperazine)

3D MOL for CFc000228033 (1,4-Bis((m-methoxyphenoxy)acetyl)piperazine)

3D SDF for CFc000228033 (1,4-Bis((m-methoxyphenoxy)acetyl)piperazine)

3D-SDF for CFc000228033 (1,4-Bis((m-methoxyphenoxy)acetyl)piperazine)

PDB for CFc000228033 (1,4-Bis((m-methoxyphenoxy)acetyl)piperazine)

3D PDB for CFc000228033 (1,4-Bis((m-methoxyphenoxy)acetyl)piperazine)

SMILES for CFc000228033 (1,4-Bis((m-methoxyphenoxy)acetyl)piperazine)

INCHI for CFc000228033 (1,4-Bis((m-methoxyphenoxy)acetyl)piperazine)

Structure for CFc000228033 (1,4-Bis((m-methoxyphenoxy)acetyl)piperazine)

3D Structure for CFc000228033 (1,4-Bis((m-methoxyphenoxy)acetyl)piperazine)