2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile

C19H19N3O — CID 113080800

IUPAC2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCc1ccccc1C(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C19H19N3O/c1-15-6-2-4-8-17(15)19(23)22-12-10-21(11-13-22)18-9-5-3-7-16(18)14-20/h2-9H,10-13H2,1H3
InChIKeyCKRALPSZJPHYSB-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.83
Rot. Bonds2

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

2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 113080800) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
PubChem CID113080800
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCc1ccccc1C(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C19H19N3O/c1-15-6-2-4-8-17(15)19(23)22-12-10-21(11-13-22)18-9-5-3-7-16(18)14-20/h2-9H,10-13H2,1H3
InChIKeyCKRALPSZJPHYSB-UHFFFAOYSA-N
XLogP2.83
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
[4-(2-bromophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 113079338
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile (CID 113080800) is 2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile is Cc1ccccc1C(=O)N1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is CKRALPSZJPHYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-15-6-2-4-8-17(15)19(23)22-12-10-21(11-13-22)18-9-5-3-7-16(18)14-20/h2-9H,10-13H2,1H3.
What are the key properties of 2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile?
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 113080800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).