8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide

C43H56N4O3S — CID 70007947

About 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide

8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 70007947) has the molecular formula C43H56N4O3S and a molecular weight of 709.01 g/mol. Its IUPAC name is 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

• Compound Name: 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• PubChem CID: 70007947
• Molecular Formula: C43H56N4O3S
• Molecular Weight: 709.01 g/mol
• Exact Mass: 708.41
• IUPAC Name: 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCCc4nc[nH]c4CCCC)cc2)CCCN3CC(C)C)cc1
• InChI: InChI=1S/C43H56N4O3S/c1-5-7-11-40-41(45-31-44-40)22-27-51-39-19-15-37(16-20-39)46-43(48)35-10-9-23-47(30-32(3)4)42-21-14-34(28-36(42)29-35)33-12-17-38(18-13-33)50-26-25-49-24-8-6-2/h12-21,28-29,31-32H,5-11,22-27,30H2,1-4H3,(H,44,45)(H,46,48)
• InChIKey: YUTHILCBRLGVIE-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.01
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The IUPAC name of 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 70007947) is 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

What is the SMILES notation for 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The canonical SMILES for 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCCc4nc[nH]c4CCCC)cc2)CCCN3CC(C)C)cc1.

What is the InChIKey of 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The InChIKey is YUTHILCBRLGVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N4O3S/c1-5-7-11-40-41(45-31-44-40)22-27-51-39-19-15-37(16-20-39)46-43(48)35-10-9-23-47(30-32(3)4)42-21-14-34(28-36(42)29-35)33-12-17-38(18-13-33)50-26-25-49-24-8-6-2/h12-21,28-29,31-32H,5-11,22-27,30H2,1-4H3,(H,44,45)(H,46,48).

What are the key properties of 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 709.01 g/mol, XLogP of 10.23, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[2-(5-butyl-1H-imidazol-4-yl)ethylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 70007947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).