2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile

C22H26N4O — CID 56532555

IUPAC2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1
InChIInChI=1S/C22H26N4O/c1-17(2)21(16-23)25-12-14-26(15-13-25)22(27)19-10-6-7-11-20(19)24-18-8-4-3-5-9-18/h3-11,17,21,24H,12-15H2,1-2H3
InChIKeyZLNHLMBCPICNFM-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.74
Rot. Bonds5

About 2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile

2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 56532555) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
PubChem CID56532555
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1
InChIInChI=1S/C22H26N4O/c1-17(2)21(16-23)25-12-14-26(15-13-25)22(27)19-10-6-7-11-20(19)24-18-8-4-3-5-9-18/h3-11,17,21,24H,12-15H2,1-2H3
InChIKeyZLNHLMBCPICNFM-UHFFFAOYSA-N
XLogP3.74
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409
(4-aminopiperidin-1-yl)-(2-anilinophenyl)methanone
CID 119373306
(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 95151671
(2-anilinophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259352
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337799
[2-(propan-2-ylamino)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 63107797
[4-(2-anilinobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46399270
(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 96570073
2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71975374
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679
1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 52895268

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile (CID 56532555) is 2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile is CC(C)C(C#N)N1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is ZLNHLMBCPICNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-17(2)21(16-23)25-12-14-26(15-13-25)22(27)19-10-6-7-11-20(19)24-18-8-4-3-5-9-18/h3-11,17,21,24H,12-15H2,1-2H3.
What are the key properties of 2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile?
2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 362.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 56532555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).