1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C30H36N2O3 — CID 161309947

About 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 161309947) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• PubChem CID: 161309947
• Molecular Formula: C30H36N2O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.27
• IUPAC Name: 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• SMILES: CCCC(=O)N1CCc2cc(OC)c(OCCc3cccc(N)c3)cc2C1c1ccc(C)cc1C
• InChI: InChI=1S/C30H36N2O3/c1-5-7-29(33)32-14-12-23-18-27(34-4)28(35-15-13-22-8-6-9-24(31)17-22)19-26(23)30(32)25-11-10-20(2)16-21(25)3/h6,8-11,16-19,30H,5,7,12-15,31H2,1-4H3
• InChIKey: YFDIGIZBAXTKII-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The IUPAC name of 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 161309947) is 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

What is the SMILES notation for 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The canonical SMILES for 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is CCCC(=O)N1CCc2cc(OC)c(OCCc3cccc(N)c3)cc2C1c1ccc(C)cc1C.

What is the InChIKey of 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The InChIKey is YFDIGIZBAXTKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-5-7-29(33)32-14-12-23-18-27(34-4)28(35-15-13-22-8-6-9-24(31)17-22)19-26(23)30(32)25-11-10-20(2)16-21(25)3/h6,8-11,16-19,30H,5,7,12-15,31H2,1-4H3.

What are the key properties of 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 472.63 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 161309947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).