4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile

C19H18ClN3O — CID 133465815

IUPAC4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H18ClN3O/c1-14(24)15-6-7-16(13-21)19(12-15)23-10-8-22(9-11-23)18-5-3-2-4-17(18)20/h2-7,12H,8-11H2,1H3
InChIKeyCCCNVOKKNRUWDO-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.74
Rot. Bonds3

About 4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile

4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile (PubChem CID 133465815) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
PubChem CID133465815
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H18ClN3O/c1-14(24)15-6-7-16(13-21)19(12-15)23-10-8-22(9-11-23)18-5-3-2-4-17(18)20/h2-7,12H,8-11H2,1H3
InChIKeyCCCNVOKKNRUWDO-UHFFFAOYSA-N
XLogP3.74
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133442826
4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133465874
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
4-acetyl-2-[4-(4-methylcyclohexyl)piperazin-1-yl]benzonitrile
CID 133458213
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]-N-methylacetamide
CID 133442097
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
CID 133443287
4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile (CID 133465815) is 4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCN(c3ccccc3Cl)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile?
The InChIKey is CCCNVOKKNRUWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-14(24)15-6-7-16(13-21)19(12-15)23-10-8-22(9-11-23)18-5-3-2-4-17(18)20/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile?
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile has a molecular weight of 339.83 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133465815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).