2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile

C20H20ClN3O — CID 110349808

IUPAC2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H20ClN3O/c1-15-5-7-16(8-6-15)19(14-22)23-9-11-24(12-10-23)20(25)17-3-2-4-18(21)13-17/h2-8,13,19H,9-12H2,1H3
InChIKeyLDLHSTMGQJECNH-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.67
Rot. Bonds3

About 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile

2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile (PubChem CID 110349808) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
PubChem CID110349808
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H20ClN3O/c1-15-5-7-16(8-6-15)19(14-22)23-9-11-24(12-10-23)20(25)17-3-2-4-18(21)13-17/h2-8,13,19H,9-12H2,1H3
InChIKeyLDLHSTMGQJECNH-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-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349807
2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350242
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350035
2-(4-chlorophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110350201
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
2-(3-chlorophenyl)-2-[4-(2-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350109
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
2-[4-(3-chlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317082
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile (CID 110349808) is 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
The InChIKey is LDLHSTMGQJECNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-15-5-7-16(8-6-15)19(14-22)23-9-11-24(12-10-23)20(25)17-3-2-4-18(21)13-17/h2-8,13,19H,9-12H2,1H3.
What are the key properties of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile?
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)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-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 110349808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).