2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone

C17H25BrN2O — CID 113075030

IUPAC2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
SMILESCC(C)CCN1CCN(C(=O)Cc2ccccc2Br)CC1
InChIInChI=1S/C17H25BrN2O/c1-14(2)7-8-19-9-11-20(12-10-19)17(21)13-15-5-3-4-6-16(15)18/h3-6,14H,7-13H2,1-2H3
InChIKeyNEYIUQVOZUNEGX-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.18
Rot. Bonds5

About 2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone

2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone (PubChem CID 113075030) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
PubChem CID113075030
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
SMILESCC(C)CCN1CCN(C(=O)Cc2ccccc2Br)CC1
InChIInChI=1S/C17H25BrN2O/c1-14(2)7-8-19-9-11-20(12-10-19)17(21)13-15-5-3-4-6-16(15)18/h3-6,14H,7-13H2,1-2H3
InChIKeyNEYIUQVOZUNEGX-UHFFFAOYSA-N
XLogP3.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60964119
1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
CID 47043100
2-(2-bromophenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073906
2-(4-methoxyphenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075008
2-(2-bromophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074105
3-(2-bromophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 71940123
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
1-(4-acetylpiperidin-1-yl)-2-(2-bromophenyl)ethanone
CID 112536864
2-(2-bromophenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 112536344
3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 60963917
2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60808366
2-(2-fluorophenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60590521

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone (CID 113075030) is 2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone is CC(C)CCN1CCN(C(=O)Cc2ccccc2Br)CC1.
What is the InChIKey of 2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
The InChIKey is NEYIUQVOZUNEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-14(2)7-8-19-9-11-20(12-10-19)17(21)13-15-5-3-4-6-16(15)18/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone has a molecular weight of 353.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 113075030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).