N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide

C30H34N2O3 — CID 46057538

About N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide

N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide (PubChem CID 46057538) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
• PubChem CID: 46057538
• Molecular Formula: C30H34N2O3
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.26
• IUPAC Name: N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
• SMILES: Cc1ccc(C2c3cc(OCC(=O)NCc4ccccc4)ccc3CCN2C(=O)CC(C)C)cc1
• InChI: InChI=1S/C30H34N2O3/c1-21(2)17-29(34)32-16-15-24-13-14-26(18-27(24)30(32)25-11-9-22(3)10-12-25)35-20-28(33)31-19-23-7-5-4-6-8-23/h4-14,18,21,30H,15-17,19-20H2,1-3H3,(H,31,33)
• InChIKey: LMZZIJUXNVTYMU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide (CID 46057538) is N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide.

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

The canonical SMILES for N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide is Cc1ccc(C2c3cc(OCC(=O)NCc4ccccc4)ccc3CCN2C(=O)CC(C)C)cc1.

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

The InChIKey is LMZZIJUXNVTYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-21(2)17-29(34)32-16-15-24-13-14-26(18-27(24)30(32)25-11-9-22(3)10-12-25)35-20-28(33)31-19-23-7-5-4-6-8-23/h4-14,18,21,30H,15-17,19-20H2,1-3H3,(H,31,33).

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

N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide has a molecular weight of 470.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide is sourced from PubChem (CID 46057538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).