8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

C42H54N4O4S — CID 91277898

About 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 91277898) has the molecular formula C42H54N4O4S and a molecular weight of 710.98 g/mol. Its IUPAC name is 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

• Compound Name: 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• PubChem CID: 91277898
• Molecular Formula: C42H54N4O4S
• Molecular Weight: 710.98 g/mol
• Exact Mass: 710.39
• IUPAC Name: 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4CCC)c(C)c2)CCCN3CC(C)C)cc1
• InChI: InChI=1S/C42H54N4O4S/c1-6-8-23-49-24-25-50-38-15-11-33(12-16-38)34-13-17-39-36(27-34)28-35(10-9-21-46(39)29-31(3)4)42(47)44-37-14-18-40(32(5)26-37)51(48)30-41-43-19-22-45(41)20-7-2/h11-19,22,26-28,31H,6-10,20-21,23-25,29-30H2,1-5H3,(H,44,47)
• InChIKey: IWLDMBIKRIMSFZ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.98
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The IUPAC name of 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 91277898) is 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

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

The canonical SMILES for 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4CCC)c(C)c2)CCCN3CC(C)C)cc1.

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

The InChIKey is IWLDMBIKRIMSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O4S/c1-6-8-23-49-24-25-50-38-15-11-33(12-16-38)34-13-17-39-36(27-34)28-35(10-9-21-46(39)29-31(3)4)42(47)44-37-14-18-40(32(5)26-37)51(48)30-41-43-19-22-45(41)20-7-2/h11-19,22,26-28,31H,6-10,20-21,23-25,29-30H2,1-5H3,(H,44,47).

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

8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 710.98 g/mol, XLogP of 9.05, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 91277898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).