ChemFOnt: Showing chemical card for 1,4-Bis((p-propylphenoxy)acetyl)piperazine (CFc000228034)

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

CFc000228034

Molecule Identification

Common Name

1,4-Bis((p-propylphenoxy)acetyl)piperazine

Definition

1,4-Bis((p-propylphenoxy)acetyl)piperazine belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 1,4-Bis((p-propylphenoxy)acetyl)piperazine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄N₂O₄

Average Molecular Weight

438.568

Monoisotopic Molecular Weight

438.251857583

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCC1=CC=C(OCC(=O)N2CCN(CC2)C(=O)COC2=CC=C(CCC)C=C2)C=C1

InChI Identifier

InChI=1S/C26H34N2O4/c1-3-5-21-7-11-23(12-8-21)31-19-25(29)27-15-17-28(18-16-27)26(30)20-32-24-13-9-22(6-4-2)10-14-24/h7-14H,3-6,15-20H2,1-2H3

InChI Key

KEVBVAUPLFXJSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
1,4-diazinane
Piperazine
Tertiary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Azacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
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	0.01 g/L	ALOGPS
logP	4.31	ALOGPS
logP	4.33	ChemAxon
logS	-4.6	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	10	ChemAxon
Refractivity	124.99 m³·mol⁻¹	ChemAxon
Polarizability	50.84 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

HMDB0248499

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2295327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3030080

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((p-propylphenoxy)acetyl)piperazine (CFc000228034)

MOL for CFc000228034 (1,4-Bis((p-propylphenoxy)acetyl)piperazine)

3D MOL for CFc000228034 (1,4-Bis((p-propylphenoxy)acetyl)piperazine)

3D SDF for CFc000228034 (1,4-Bis((p-propylphenoxy)acetyl)piperazine)

3D-SDF for CFc000228034 (1,4-Bis((p-propylphenoxy)acetyl)piperazine)

PDB for CFc000228034 (1,4-Bis((p-propylphenoxy)acetyl)piperazine)

3D PDB for CFc000228034 (1,4-Bis((p-propylphenoxy)acetyl)piperazine)

SMILES for CFc000228034 (1,4-Bis((p-propylphenoxy)acetyl)piperazine)

INCHI for CFc000228034 (1,4-Bis((p-propylphenoxy)acetyl)piperazine)

Structure for CFc000228034 (1,4-Bis((p-propylphenoxy)acetyl)piperazine)

3D Structure for CFc000228034 (1,4-Bis((p-propylphenoxy)acetyl)piperazine)