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

C31H39N3O2 — CID 11786490

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

(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one (PubChem CID 11786490) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
• PubChem CID: 11786490
• Molecular Formula: C31H39N3O2
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.30
• IUPAC Name: (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
• SMILES: Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccc(NCCN(C)C)cc3)c2)c1
• InChI: InChI=1S/C31H39N3O2/c1-23-19-24(2)21-28(20-23)26-10-14-31(36-18-17-34(5)6)27(22-26)9-13-30(35)25-7-11-29(12-8-25)32-15-16-33(3)4/h7-14,19-22,32H,15-18H2,1-6H3/b13-9+
• InChIKey: LJVUBSZMDAZVBP-UKTHLTGXSA-N
• XLogP: 5.78
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	5.78
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 (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one (CID 11786490) is (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccc(NCCN(C)C)cc3)c2)c1.

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

The InChIKey is LJVUBSZMDAZVBP-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-23-19-24(2)21-28(20-23)26-10-14-31(36-18-17-34(5)6)27(22-26)9-13-30(35)25-7-11-29(12-8-25)32-15-16-33(3)4/h7-14,19-22,32H,15-18H2,1-6H3/b13-9+.

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

(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one has a molecular weight of 485.67 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 11786490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).