1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one

C32H42N4O — CID 68745255

About 1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one

1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one (PubChem CID 68745255) has the molecular formula C32H42N4O and a molecular weight of 498.72 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
• PubChem CID: 68745255
• Molecular Formula: C32H42N4O
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.34
• IUPAC Name: 1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
• SMILES: Cc1cc(C)cc(-c2ccc(N(C)CCN(C)C)c(C=CC(=O)c3cccc(NCCN(C)C)c3)c2)c1
• InChI: InChI=1S/C32H42N4O/c1-24-19-25(2)21-29(20-24)26-11-13-31(36(7)18-17-35(5)6)27(22-26)12-14-32(37)28-9-8-10-30(23-28)33-15-16-34(3)4/h8-14,19-23,33H,15-18H2,1-7H3
• InChIKey: LBBMGNPSCPVNTC-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	5.84
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 1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one (CID 68745255) is 1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(N(C)CCN(C)C)c(C=CC(=O)c3cccc(NCCN(C)C)c3)c2)c1.

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

The InChIKey is LBBMGNPSCPVNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O/c1-24-19-25(2)21-29(20-24)26-11-13-31(36(7)18-17-35(5)6)27(22-26)12-14-32(37)28-9-8-10-30(23-28)33-15-16-34(3)4/h8-14,19-23,33H,15-18H2,1-7H3.

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

1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one has a molecular weight of 498.72 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68745255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).