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

C42H54N4O3S — CID 87530471

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

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 87530471) has the molecular formula C42H54N4O3S and a molecular weight of 694.99 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

• Compound Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• PubChem CID: 87530471
• Molecular Formula: C42H54N4O3S
• Molecular Weight: 694.99 g/mol
• Exact Mass: 694.39
• IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(SCc4cncn4CCC)c(C)c2)CCCN3CC(C)C)cc1
• InChI: InChI=1S/C42H54N4O3S/c1-6-8-21-48-22-23-49-39-15-11-33(12-16-39)34-13-17-40-36(25-34)26-35(10-9-20-45(40)28-31(3)4)42(47)44-37-14-18-41(32(5)24-37)50-29-38-27-43-30-46(38)19-7-2/h11-18,24-27,30-31H,6-10,19-23,28-29H2,1-5H3,(H,44,47)/b35-26+
• InChIKey: LDZZBXQNPVEZRO-MDAYZVFASA-N
• XLogP: 10.03
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.99
LogP ≤ 5	10.03
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]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 87530471) is (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

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

The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(SCc4cncn4CCC)c(C)c2)CCCN3CC(C)C)cc1.

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

The InChIKey is LDZZBXQNPVEZRO-MDAYZVFASA-N. The full InChI is InChI=1S/C42H54N4O3S/c1-6-8-21-48-22-23-49-39-15-11-33(12-16-39)34-13-17-40-36(25-34)26-35(10-9-20-45(40)28-31(3)4)42(47)44-37-14-18-41(32(5)24-37)50-29-38-27-43-30-46(38)19-7-2/h11-18,24-27,30-31H,6-10,19-23,28-29H2,1-5H3,(H,44,47)/b35-26+.

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

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 694.99 g/mol, XLogP of 10.03, 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]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 87530471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).