2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile

C16H20BrN3O — CID 63337820

IUPAC2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H20BrN3O/c1-2-15(12-18)19-6-8-20(9-7-19)16(21)11-13-4-3-5-14(17)10-13/h3-5,10,15H,2,6-9,11H2,1H3
InChIKeyASWJLKRIAKKVIV-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.44
Rot. Bonds4

About 2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile

2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile (PubChem CID 63337820) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
PubChem CID63337820
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H20BrN3O/c1-2-15(12-18)19-6-8-20(9-7-19)16(21)11-13-4-3-5-14(17)10-13/h3-5,10,15H,2,6-9,11H2,1H3
InChIKeyASWJLKRIAKKVIV-UHFFFAOYSA-N
XLogP2.44
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
CID 63337687
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]butanenitrile
CID 63337816
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337599
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337903
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366
2-(3-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63394942
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60619856
2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile
CID 63337514
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile (CID 63337820) is 2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)Cc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is ASWJLKRIAKKVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-2-15(12-18)19-6-8-20(9-7-19)16(21)11-13-4-3-5-14(17)10-13/h3-5,10,15H,2,6-9,11H2,1H3.
What are the key properties of 2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile?
2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 350.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63337820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).