2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile

C20H20ClN3O — CID 110350035

IUPAC2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1cccc(C(=O)N2CCN(C(C#N)c3ccccc3Cl)CC2)c1
InChIInChI=1S/C20H20ClN3O/c1-15-5-4-6-16(13-15)20(25)24-11-9-23(10-12-24)19(14-22)17-7-2-3-8-18(17)21/h2-8,13,19H,9-12H2,1H3
InChIKeyZYVNICAQRPQRCI-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.67
Rot. Bonds3

About 2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile

2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 110350035) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
PubChem CID110350035
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1cccc(C(=O)N2CCN(C(C#N)c3ccccc3Cl)CC2)c1
InChIInChI=1S/C20H20ClN3O/c1-15-5-4-6-16(13-15)20(25)24-11-9-23(10-12-24)19(14-22)17-7-2-3-8-18(17)21/h2-8,13,19H,9-12H2,1H3
InChIKeyZYVNICAQRPQRCI-UHFFFAOYSA-N
XLogP3.67
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349514
2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350242
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
2-(4-benzoylpiperazin-1-yl)-2-(2-fluorophenyl)acetonitrile
CID 110349512
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349807
2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349687
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
[4-(3-methylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110365418
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile (CID 110350035) is 2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile is Cc1cccc(C(=O)N2CCN(C(C#N)c3ccccc3Cl)CC2)c1.
What is the InChIKey of 2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is ZYVNICAQRPQRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-15-5-4-6-16(13-15)20(25)24-11-9-23(10-12-24)19(14-22)17-7-2-3-8-18(17)21/h2-8,13,19H,9-12H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 353.85 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 110350035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).