N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C33H43N3O3 — CID 122185159

About N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 122185159) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• PubChem CID: 122185159
• Molecular Formula: C33H43N3O3
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.33
• IUPAC Name: N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• SMILES: CCCCCCNc1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)C2Cc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C33H43N3O3/c1-4-5-6-10-18-34-28-14-15-29-27(22-28)17-19-36(24-33(37)35-23-25-11-8-7-9-12-25)30(29)20-26-13-16-31(38-2)32(21-26)39-3/h7-9,11-16,21-22,30,34H,4-6,10,17-20,23-24H2,1-3H3,(H,35,37)
• InChIKey: CUSMDTSIZNVXNX-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The IUPAC name of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 122185159) is N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The canonical SMILES for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CCCCCCNc1ccc2c(c1)CCN(CC(=O)NCc1ccccc1)C2Cc1ccc(OC)c(OC)c1.

What is the InChIKey of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The InChIKey is CUSMDTSIZNVXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O3/c1-4-5-6-10-18-34-28-14-15-29-27(22-28)17-19-36(24-33(37)35-23-25-11-8-7-9-12-25)30(29)20-26-13-16-31(38-2)32(21-26)39-3/h7-9,11-16,21-22,30,34H,4-6,10,17-20,23-24H2,1-3H3,(H,35,37).

What are the key properties of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 529.73 g/mol, XLogP of 6.15, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 122185159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).