2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile

C15H17Cl2N3O — CID 63337858

IUPAC2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C15H17Cl2N3O/c1-2-11(10-18)19-6-8-20(9-7-19)15(21)14-12(16)4-3-5-13(14)17/h3-5,11H,2,6-9H2,1H3
InChIKeyVWZKQCIGJPJLQL-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.05
Rot. Bonds3

About 2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile

2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile (PubChem CID 63337858) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
PubChem CID63337858
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C15H17Cl2N3O/c1-2-11(10-18)19-6-8-20(9-7-19)15(21)14-12(16)4-3-5-13(14)17/h3-5,11H,2,6-9H2,1H3
InChIKeyVWZKQCIGJPJLQL-UHFFFAOYSA-N
XLogP3.05
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
CID 114559213
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337903
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 106684825
2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
CID 63337687
2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337733
2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337429
2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile
CID 65153428
2-[4-(pyridine-3-carbonyl)piperazin-1-yl]butanenitrile
CID 63337295
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
2-[4-(3-methylpyridine-2-carbonyl)piperazin-1-yl]butanenitrile
CID 63337428

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile (CID 63337858) is 2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile?
The InChIKey is VWZKQCIGJPJLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O/c1-2-11(10-18)19-6-8-20(9-7-19)15(21)14-12(16)4-3-5-13(14)17/h3-5,11H,2,6-9H2,1H3.
What are the key properties of 2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile?
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile has a molecular weight of 326.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63337858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).