3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile

C15H19N3O — CID 28705387

IUPAC3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
SMILESCc1cccc(C(=O)N2CCN(CCC#N)CC2)c1
InChIInChI=1S/C15H19N3O/c1-13-4-2-5-14(12-13)15(19)18-10-8-17(9-11-18)7-3-6-16/h2,4-5,12H,3,7-11H2,1H3
InChIKeyAUFLXMPAKKBQPK-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.67
Rot. Bonds3

About 3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile

3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 28705387) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
PubChem CID28705387
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
SMILESCc1cccc(C(=O)N2CCN(CCC#N)CC2)c1
InChIInChI=1S/C15H19N3O/c1-13-4-2-5-14(12-13)15(19)18-10-8-17(9-11-18)7-3-6-16/h2,4-5,12H,3,7-11H2,1H3
InChIKeyAUFLXMPAKKBQPK-UHFFFAOYSA-N
XLogP1.67
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
CID 54788465
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113073778
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
CID 28705418
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113073115
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 71783046

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile (CID 28705387) is 3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile is Cc1cccc(C(=O)N2CCN(CCC#N)CC2)c1.
What is the InChIKey of 3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is AUFLXMPAKKBQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-13-4-2-5-14(12-13)15(19)18-10-8-17(9-11-18)7-3-6-16/h2,4-5,12H,3,7-11H2,1H3.
What are the key properties of 3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile?
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 257.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 28705387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).