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

C32H40N4O — CID 68745932

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

3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68745932) has the molecular formula C32H40N4O and a molecular weight of 496.70 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 68745932
• Molecular Formula: C32H40N4O
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.32
• IUPAC Name: 3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• SMILES: Cc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(C(=O)C=Cc3cccc(NCCN(C)C)c3)c2)c1
• InChI: InChI=1S/C32H40N4O/c1-24-19-25(2)21-28(20-24)27-10-11-31(36-17-15-35(5)16-18-36)30(23-27)32(37)12-9-26-7-6-8-29(22-26)33-13-14-34(3)4/h6-12,19-23,33H,13-18H2,1-5H3
• InChIKey: NDCYOOILKMXVMG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
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-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68745932) is 3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for 3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(C(=O)C=Cc3cccc(NCCN(C)C)c3)c2)c1.

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

The InChIKey is NDCYOOILKMXVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O/c1-24-19-25(2)21-28(20-24)27-10-11-31(36-17-15-35(5)16-18-36)30(23-27)32(37)12-9-26-7-6-8-29(22-26)33-13-14-34(3)4/h6-12,19-23,33H,13-18H2,1-5H3.

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

3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 496.70 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68745932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).