2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide

C30H36N2O2 — CID 42849811

About 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide

2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide (PubChem CID 42849811) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
• PubChem CID: 42849811
• Molecular Formula: C30H36N2O2
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.28
• IUPAC Name: 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)Oc1ccc2c(c1)C(c1ccccc1)N(Cc1ccc(C)cc1)CC2
• InChI: InChI=1S/C30H36N2O2/c1-4-18-31-30(33)28(5-2)34-26-16-15-24-17-19-32(21-23-13-11-22(3)12-14-23)29(27(24)20-26)25-9-7-6-8-10-25/h6-16,20,28-29H,4-5,17-19,21H2,1-3H3,(H,31,33)
• InChIKey: SZFDDQWYMGQLLU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?

The IUPAC name of 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide (CID 42849811) is 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide.

What is the SMILES notation for 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?

The canonical SMILES for 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide is CCCNC(=O)C(CC)Oc1ccc2c(c1)C(c1ccccc1)N(Cc1ccc(C)cc1)CC2.

What is the InChIKey of 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?

The InChIKey is SZFDDQWYMGQLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-4-18-31-30(33)28(5-2)34-26-16-15-24-17-19-32(21-23-13-11-22(3)12-14-23)29(27(24)20-26)25-9-7-6-8-10-25/h6-16,20,28-29H,4-5,17-19,21H2,1-3H3,(H,31,33).

What are the key properties of 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?

2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide has a molecular weight of 456.63 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide is sourced from PubChem (CID 42849811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).