3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile

C20H20ClN3O2 — CID 22263976

IUPAC3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H20ClN3O2/c21-18-6-4-16(5-7-18)14-23-8-10-24(11-9-23)20(25)15-26-19-3-1-2-17(12-19)13-22/h1-7,12H,8-11,14-15H2
InChIKeyJMBKJTSULZGKRO-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.93
Rot. Bonds5

About 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile

3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 22263976) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID22263976
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H20ClN3O2/c21-18-6-4-16(5-7-18)14-23-8-10-24(11-9-23)20(25)15-26-19-3-1-2-17(12-19)13-22/h1-7,12H,8-11,14-15H2
InChIKeyJMBKJTSULZGKRO-UHFFFAOYSA-N
XLogP2.93
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46488193
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
CID 90483833
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 704351
N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 27755996
3-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethoxy]benzonitrile
CID 9333265
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 22263976) is 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1cccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is JMBKJTSULZGKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c21-18-6-4-16(5-7-18)14-23-8-10-24(11-9-23)20(25)15-26-19-3-1-2-17(12-19)13-22/h1-7,12H,8-11,14-15H2.
What are the key properties of 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 369.85 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 22263976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).