2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile

C15H18ClN3O — CID 81323569

IUPAC2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile
SMILESCc1cc(Cl)cc(C(=O)N2CCN(C(C)C#N)CC2)c1
InChIInChI=1S/C15H18ClN3O/c1-11-7-13(9-14(16)8-11)15(20)19-5-3-18(4-6-19)12(2)10-17/h7-9,12H,3-6H2,1-2H3
InChIKeyZLBIJNVIXPQEBR-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.32
Rot. Bonds2

About 2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile

2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 81323569) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile
PubChem CID81323569
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile
SMILESCc1cc(Cl)cc(C(=O)N2CCN(C(C)C#N)CC2)c1
InChIInChI=1S/C15H18ClN3O/c1-11-7-13(9-14(16)8-11)15(20)19-5-3-18(4-6-19)12(2)10-17/h7-9,12H,3-6H2,1-2H3
InChIKeyZLBIJNVIXPQEBR-UHFFFAOYSA-N
XLogP2.32
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337547
2-[4-(4-chloro-2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337723
(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone
CID 81324253
2-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]propanamide
CID 134063131
2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile
CID 63337287
[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81324659
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495911
1-(3-chloro-5-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 120528177
2-[4-(4-hydroxy-2-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 107671430
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808
4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile
CID 81005565
(3-chloro-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81323896

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile (CID 81323569) is 2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile is Cc1cc(Cl)cc(C(=O)N2CCN(C(C)C#N)CC2)c1.
What is the InChIKey of 2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is ZLBIJNVIXPQEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-11-7-13(9-14(16)8-11)15(20)19-5-3-18(4-6-19)12(2)10-17/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile?
2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 291.78 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 81323569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).