3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

C33H40N4O — CID 68744190

About 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68744190) has the molecular formula C33H40N4O and a molecular weight of 508.71 g/mol. Its IUPAC name is 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 68744190
• Molecular Formula: C33H40N4O
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.32
• IUPAC Name: 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• SMILES: Cc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(C=CC(=O)c3ccccc3N3CCN(C)CC3)c2)c1
• InChI: InChI=1S/C33H40N4O/c1-25-21-26(2)23-29(22-25)27-9-11-31(36-17-13-34(3)14-18-36)28(24-27)10-12-33(38)30-7-5-6-8-32(30)37-19-15-35(4)16-20-37/h5-12,21-24H,13-20H2,1-4H3
• InChIKey: OSLMKJGELGPPKQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 30.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68744190) is 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(C=CC(=O)c3ccccc3N3CCN(C)CC3)c2)c1.

What is the InChIKey of 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is OSLMKJGELGPPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O/c1-25-21-26(2)23-29(22-25)27-9-11-31(36-17-13-34(3)14-18-36)28(24-27)10-12-33(38)30-7-5-6-8-32(30)37-19-15-35(4)16-20-37/h5-12,21-24H,13-20H2,1-4H3.

What are the key properties of 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 508.71 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).