3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one

C30H37N3O — CID 68745157

About 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one

3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one (PubChem CID 68745157) has the molecular formula C30H37N3O and a molecular weight of 455.65 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 68745157
• Molecular Formula: C30H37N3O
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.29
• IUPAC Name: 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
• SMILES: Cc1ccccc1-c1ccc(C=CC(=O)c2cccc(CN(C)C)c2)c(N(C)CCN(C)C)c1
• InChI: InChI=1S/C30H37N3O/c1-23-10-7-8-13-28(23)26-15-14-25(29(21-26)33(6)19-18-31(2)3)16-17-30(34)27-12-9-11-24(20-27)22-32(4)5/h7-17,20-21H,18-19,22H2,1-6H3
• InChIKey: KPUGVQUXVDKMAL-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 26.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one (CID 68745157) is 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one is Cc1ccccc1-c1ccc(C=CC(=O)c2cccc(CN(C)C)c2)c(N(C)CCN(C)C)c1.

What is the InChIKey of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?

The InChIKey is KPUGVQUXVDKMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O/c1-23-10-7-8-13-28(23)26-15-14-25(29(21-26)33(6)19-18-31(2)3)16-17-30(34)27-12-9-11-24(20-27)22-32(4)5/h7-17,20-21H,18-19,22H2,1-6H3.

What are the key properties of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?

3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one has a molecular weight of 455.65 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68745157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).