1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one

C16H21BrN2O2 — CID 46036212

IUPAC1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
SMILESCC(C)CC(=O)N1CCN(c2ccc(Br)cc2)C(=O)C1C
InChIInChI=1S/C16H21BrN2O2/c1-11(2)10-15(20)18-8-9-19(16(21)12(18)3)14-6-4-13(17)5-7-14/h4-7,11-12H,8-10H2,1-3H3
InChIKeyUMBPSKWSBOYDEZ-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.06
Rot. Bonds3

About 1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one

1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one (PubChem CID 46036212) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
PubChem CID46036212
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
SMILESCC(C)CC(=O)N1CCN(c2ccc(Br)cc2)C(=O)C1C
InChIInChI=1S/C16H21BrN2O2/c1-11(2)10-15(20)18-8-9-19(16(21)12(18)3)14-6-4-13(17)5-7-14/h4-7,11-12H,8-10H2,1-3H3
InChIKeyUMBPSKWSBOYDEZ-UHFFFAOYSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one (CID 46036212) is 1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one is CC(C)CC(=O)N1CCN(c2ccc(Br)cc2)C(=O)C1C.
What is the InChIKey of 1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one?
The InChIKey is UMBPSKWSBOYDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-11(2)10-15(20)18-8-9-19(16(21)12(18)3)14-6-4-13(17)5-7-14/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one?
1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one has a molecular weight of 353.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one is sourced from PubChem (CID 46036212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).