1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

C23H25BrN2O2 — CID 55563612

IUPAC1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)C=Cc2ccccc2Br)CC1)c1ccccc1
InChIInChI=1S/C23H25BrN2O2/c1-23(2,19-9-4-3-5-10-19)22(28)26-16-14-25(15-17-26)21(27)13-12-18-8-6-7-11-20(18)24/h3-13H,14-17H2,1-2H3
InChIKeyGXNDSWYYUUQAHQ-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.11
Rot. Bonds4

About 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 55563612) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID55563612
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC Name1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)C=Cc2ccccc2Br)CC1)c1ccccc1
InChIInChI=1S/C23H25BrN2O2/c1-23(2,19-9-4-3-5-10-19)22(28)26-16-14-25(15-17-26)21(27)13-12-18-8-6-7-11-20(18)24/h3-13H,14-17H2,1-2H3
InChIKeyGXNDSWYYUUQAHQ-UHFFFAOYSA-N
XLogP4.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-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 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 55563612) is 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(C(=O)C=Cc2ccccc2Br)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is GXNDSWYYUUQAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c1-23(2,19-9-4-3-5-10-19)22(28)26-16-14-25(15-17-26)21(27)13-12-18-8-6-7-11-20(18)24/h3-13H,14-17H2,1-2H3.
What are the key properties of 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 441.37 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 55563612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).