1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one

C17H23BrN2O2 — CID 46036214

IUPAC1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(Br)cc2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C17H23BrN2O2/c1-12-16(22)20(14-7-5-13(18)6-8-14)10-9-19(12)15(21)11-17(2,3)4/h5-8,12H,9-11H2,1-4H3
InChIKeyQTJHYJMATJUREF-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.45
Rot. Bonds2

About 1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one

1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one (PubChem CID 46036214) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
PubChem CID46036214
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Name1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(Br)cc2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C17H23BrN2O2/c1-12-16(22)20(14-7-5-13(18)6-8-14)10-9-19(12)15(21)11-17(2,3)4/h5-8,12H,9-11H2,1-4H3
InChIKeyQTJHYJMATJUREF-UHFFFAOYSA-N
XLogP3.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one (CID 46036214) is 1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one is CC1C(=O)N(c2ccc(Br)cc2)CCN1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The InChIKey is QTJHYJMATJUREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-12-16(22)20(14-7-5-13(18)6-8-14)10-9-19(12)15(21)11-17(2,3)4/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one has a molecular weight of 367.29 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46036214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).