1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one

C16H23BrN2O — CID 114538607

IUPAC1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C16H23BrN2O/c1-11-9-19(10-12(2)18(11)4)13(3)16(20)14-5-7-15(17)8-6-14/h5-8,11-13H,9-10H2,1-4H3
InChIKeyYJKQNSZWFPIOEB-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.04
Rot. Bonds3

About 1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one

1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one (PubChem CID 114538607) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
PubChem CID114538607
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C16H23BrN2O/c1-11-9-19(10-12(2)18(11)4)13(3)16(20)14-5-7-15(17)8-6-14/h5-8,11-13H,9-10H2,1-4H3
InChIKeyYJKQNSZWFPIOEB-UHFFFAOYSA-N
XLogP3.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one (CID 114538607) is 1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one is CC(C(=O)c1ccc(Br)cc1)N1CC(C)N(C)C(C)C1.
What is the InChIKey of 1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one?
The InChIKey is YJKQNSZWFPIOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-11-9-19(10-12(2)18(11)4)13(3)16(20)14-5-7-15(17)8-6-14/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of 1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one?
1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one has a molecular weight of 339.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3,4,5-trimethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 114538607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).