(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile

C16H19BrClN3O — CID 95151671

IUPAC(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@H](C#N)N1CCN(C(=O)c2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C16H19BrClN3O/c1-11(2)15(10-19)20-5-7-21(8-6-20)16(22)13-9-12(17)3-4-14(13)18/h3-4,9,11,15H,5-8H2,1-2H3/t15-/m0/s1
InChIKeySAZUMOZLQNAHNZ-HNNXBMFYSA-N
MW384.71 g/mol
LogP3.41
Rot. Bonds3

About (2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile

(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 95151671) has the molecular formula C16H19BrClN3O and a molecular weight of 384.71 g/mol. Its IUPAC name is (2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
PubChem CID95151671
Molecular FormulaC16H19BrClN3O
Molecular Weight384.71 g/mol
Exact Mass383.04
IUPAC Name(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@H](C#N)N1CCN(C(=O)c2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C16H19BrClN3O/c1-11(2)15(10-19)20-5-7-21(8-6-20)16(22)13-9-12(17)3-4-14(13)18/h3-4,9,11,15H,5-8H2,1-2H3/t15-/m0/s1
InChIKeySAZUMOZLQNAHNZ-HNNXBMFYSA-N
XLogP3.41
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.71
LogP ≤ 53.41
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-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647685
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337633
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
azocan-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 17167181
2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71975374
(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 96570073
(5-bromo-2-chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 17249306
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009
(5-bromo-2-chlorophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 54912287
1-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776285
2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 63337440

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of (2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile (CID 95151671) is (2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for (2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for (2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile is CC(C)[C@H](C#N)N1CCN(C(=O)c2cc(Br)ccc2Cl)CC1.
What is the InChIKey of (2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is SAZUMOZLQNAHNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19BrClN3O/c1-11(2)15(10-19)20-5-7-21(8-6-20)16(22)13-9-12(17)3-4-14(13)18/h3-4,9,11,15H,5-8H2,1-2H3/t15-/m0/s1.
What are the key properties of (2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile?
(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 384.71 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 95151671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).