(E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C22H24BrClN2O — CID 11487694

About (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 11487694) has the molecular formula C22H24BrClN2O and a molecular weight of 447.80 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 11487694
• Molecular Formula: C22H24BrClN2O
• Molecular Weight: 447.80 g/mol
• Exact Mass: 446.08
• IUPAC Name: (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C[C@@H]1CN(C(=O)/C=C/c2ccc(Br)cc2)[C@@H](C)CN1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C22H24BrClN2O/c1-16-14-26(22(27)12-7-18-3-8-20(23)9-4-18)17(2)13-25(16)15-19-5-10-21(24)11-6-19/h3-12,16-17H,13-15H2,1-2H3/b12-7+/t16-,17+/m1/s1
• InChIKey: MTVJXQQTZOCTJH-MYGHVRAUSA-N
• XLogP: 5.24
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.80
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 11487694) is (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C[C@@H]1CN(C(=O)/C=C/c2ccc(Br)cc2)[C@@H](C)CN1Cc1ccc(Cl)cc1.

What is the InChIKey of (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is MTVJXQQTZOCTJH-MYGHVRAUSA-N. The full InChI is InChI=1S/C22H24BrClN2O/c1-16-14-26(22(27)12-7-18-3-8-20(23)9-4-18)17(2)13-25(16)15-19-5-10-21(24)11-6-19/h3-12,16-17H,13-15H2,1-2H3/b12-7+/t16-,17+/m1/s1.

What are the key properties of (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

(E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 447.80 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 11487694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).