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

C27H30N2O2 — CID 69217555

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

3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one (PubChem CID 69217555) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
• PubChem CID: 69217555
• Molecular Formula: C27H30N2O2
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.23
• IUPAC Name: 3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
• SMILES: Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(C(=O)C=Cc3ccc(N)cc3)c2)c1
• InChI: InChI=1S/C27H30N2O2/c1-19-15-20(2)17-23(16-19)22-8-12-27(31-14-13-29(3)4)25(18-22)26(30)11-7-21-5-9-24(28)10-6-21/h5-12,15-18H,13-14,28H2,1-4H3
• InChIKey: YBOOTWVJDBSULK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one (CID 69217555) is 3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for 3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(C(=O)C=Cc3ccc(N)cc3)c2)c1.

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

The InChIKey is YBOOTWVJDBSULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-19-15-20(2)17-23(16-19)22-8-12-27(31-14-13-29(3)4)25(18-22)26(30)11-7-21-5-9-24(28)10-6-21/h5-12,15-18H,13-14,28H2,1-4H3.

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

3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one has a molecular weight of 414.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 69217555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).