ChemFOnt: Showing chemical card for 1,4-Bis((o-tolyloxy)acetyl)piperazine (CFc000224811)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:38 UTC

Chemfont ID

CFc000224811

Molecule Identification

Common Name

1,4-Bis((o-tolyloxy)acetyl)piperazine

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆N₂O₄

Average Molecular Weight

382.46

Monoisotopic Molecular Weight

382.189257325

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=CC=CC=C1OCC(=O)N1CCN(CC1)C(=O)COC1=CC=CC=C1C

InChI Identifier

InChI=1S/C22H26N2O4/c1-17-7-3-5-9-19(17)27-15-21(25)23-11-13-24(14-12-23)22(26)16-28-20-10-6-4-8-18(20)2/h3-10H,11-16H2,1-2H3

InChI Key

RQYIJSLZUGNKGP-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
Toluene
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	0.096 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.55	ChemAxon
logS	-3.6	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	106.59 m³·mol⁻¹	ChemAxon
Polarizability	42.07 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

HMDB0245275

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

873201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1010724

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((o-tolyloxy)acetyl)piperazine (CFc000224811)

MOL for CFc000224811 (1,4-Bis((o-tolyloxy)acetyl)piperazine)

3D MOL for CFc000224811 (1,4-Bis((o-tolyloxy)acetyl)piperazine)

3D SDF for CFc000224811 (1,4-Bis((o-tolyloxy)acetyl)piperazine)

3D-SDF for CFc000224811 (1,4-Bis((o-tolyloxy)acetyl)piperazine)

PDB for CFc000224811 (1,4-Bis((o-tolyloxy)acetyl)piperazine)

3D PDB for CFc000224811 (1,4-Bis((o-tolyloxy)acetyl)piperazine)

SMILES for CFc000224811 (1,4-Bis((o-tolyloxy)acetyl)piperazine)

INCHI for CFc000224811 (1,4-Bis((o-tolyloxy)acetyl)piperazine)

Structure for CFc000224811 (1,4-Bis((o-tolyloxy)acetyl)piperazine)

3D Structure for CFc000224811 (1,4-Bis((o-tolyloxy)acetyl)piperazine)