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

C43H56N4O3S — CID 87530390

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

(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 87530390) has the molecular formula C43H56N4O3S and a molecular weight of 709.01 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

• Compound Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• PubChem CID: 87530390
• Molecular Formula: C43H56N4O3S
• Molecular Weight: 709.01 g/mol
• Exact Mass: 708.41
• IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(SCc4c(C)ncn4CCC)c(C)c2)CCCN3CC(C)C)cc1
• InChI: InChI=1S/C43H56N4O3S/c1-7-9-22-49-23-24-50-39-16-12-34(13-17-39)35-14-18-40-37(26-35)27-36(11-10-21-46(40)28-31(3)4)43(48)45-38-15-19-42(32(5)25-38)51-29-41-33(6)44-30-47(41)20-8-2/h12-19,25-27,30-31H,7-11,20-24,28-29H2,1-6H3,(H,45,48)/b36-27+
• InChIKey: DASBMQXQVXXJIW-KJFHWCLQSA-N
• XLogP: 10.34
• TPSA: 68.62 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	709.01
LogP ≤ 5	10.34
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 (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 87530390) is (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

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

The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(SCc4c(C)ncn4CCC)c(C)c2)CCCN3CC(C)C)cc1.

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

The InChIKey is DASBMQXQVXXJIW-KJFHWCLQSA-N. The full InChI is InChI=1S/C43H56N4O3S/c1-7-9-22-49-23-24-50-39-16-12-34(13-17-39)35-14-18-40-37(26-35)27-36(11-10-21-46(40)28-31(3)4)43(48)45-38-15-19-42(32(5)25-38)51-29-41-33(6)44-30-47(41)20-8-2/h12-19,25-27,30-31H,7-11,20-24,28-29H2,1-6H3,(H,45,48)/b36-27+.

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

(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 709.01 g/mol, XLogP of 10.34, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 87530390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).