4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one

C18H19BrN2O — CID 46035819

IUPAC4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(Br)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C18H19BrN2O/c1-14-18(22)21(17-9-7-16(19)8-10-17)12-11-20(14)13-15-5-3-2-4-6-15/h2-10,14H,11-13H2,1H3
InChIKeyXRCZADYMQHLEBR-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.69
Rot. Bonds3

About 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one

4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one (PubChem CID 46035819) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one
PubChem CID46035819
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(Br)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C18H19BrN2O/c1-14-18(22)21(17-9-7-16(19)8-10-17)12-11-20(14)13-15-5-3-2-4-6-15/h2-10,14H,11-13H2,1H3
InChIKeyXRCZADYMQHLEBR-UHFFFAOYSA-N
XLogP3.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one (CID 46035819) is 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one is CC1C(=O)N(c2ccc(Br)cc2)CCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one?
The InChIKey is XRCZADYMQHLEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-14-18(22)21(17-9-7-16(19)8-10-17)12-11-20(14)13-15-5-3-2-4-6-15/h2-10,14H,11-13H2,1H3.
What are the key properties of 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one?
4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one has a molecular weight of 359.27 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46035819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).