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

C21H20ClN3O2 — CID 133442826

IUPAC4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(C(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C21H20ClN3O2/c1-15(26)16-6-7-18(14-23)20(12-16)24-8-10-25(11-9-24)21(27)13-17-4-2-3-5-19(17)22/h2-7,12H,8-11,13H2,1H3
InChIKeyLDAUKZNFIBJLSB-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.31
Rot. Bonds4

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

4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile (PubChem CID 133442826) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
PubChem CID133442826
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(C(=O)Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C21H20ClN3O2/c1-15(26)16-6-7-18(14-23)20(12-16)24-8-10-25(11-9-24)21(27)13-17-4-2-3-5-19(17)22/h2-7,12H,8-11,13H2,1H3
InChIKeyLDAUKZNFIBJLSB-UHFFFAOYSA-N
XLogP3.31
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile
CID 52820250
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile
CID 60693018
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 60551458

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile (CID 133442826) is 4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCN(C(=O)Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The InChIKey is LDAUKZNFIBJLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-15(26)16-6-7-18(14-23)20(12-16)24-8-10-25(11-9-24)21(27)13-17-4-2-3-5-19(17)22/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile?
4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile has a molecular weight of 381.86 g/mol, XLogP of 3.31, 4 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-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133442826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).