2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile

C16H21N3O — CID 63337287

IUPAC2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile
SMILESCCc1ccc(C(=O)N2CCN(C(C)C#N)CC2)cc1
InChIInChI=1S/C16H21N3O/c1-3-14-4-6-15(7-5-14)16(20)19-10-8-18(9-11-19)13(2)12-17/h4-7,13H,3,8-11H2,1-2H3
InChIKeyGPQWNFXRPKYGNF-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.92
Rot. Bonds3

About 2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile

2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 63337287) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile
PubChem CID63337287
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile
SMILESCCc1ccc(C(=O)N2CCN(C(C)C#N)CC2)cc1
InChIInChI=1S/C16H21N3O/c1-3-14-4-6-15(7-5-14)16(20)19-10-8-18(9-11-19)13(2)12-17/h4-7,13H,3,8-11H2,1-2H3
InChIKeyGPQWNFXRPKYGNF-UHFFFAOYSA-N
XLogP1.92
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854
1-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 33168655
2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-phenylacetamide
CID 51297445
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337799
(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119730005
4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 32772147
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
(4-ethylphenyl)-[4-(pyridazine-4-carbonyl)piperazin-1-yl]methanone
CID 146084360
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
[4-[4-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32772704
2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 81323569

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile (CID 63337287) is 2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile is CCc1ccc(C(=O)N2CCN(C(C)C#N)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is GPQWNFXRPKYGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-14-4-6-15(7-5-14)16(20)19-10-8-18(9-11-19)13(2)12-17/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of 2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile?
2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 271.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63337287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).