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

C41H55N3O4 — CID 10233302

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

(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 10233302) has the molecular formula C41H55N3O4 and a molecular weight of 653.91 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

• Compound Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• PubChem CID: 10233302
• Molecular Formula: C41H55N3O4
• Molecular Weight: 653.91 g/mol
• Exact Mass: 653.42
• IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCCN3CC(C)C)cc1
• InChI: InChI=1S/C41H55N3O4/c1-5-6-22-46-25-26-48-39-16-11-33(12-17-39)34-13-18-40-36(27-34)28-35(8-7-21-44(40)29-31(2)3)41(45)42-37-14-9-32(10-15-37)30-43(4)38-19-23-47-24-20-38/h9-18,27-28,31,38H,5-8,19-26,29-30H2,1-4H3,(H,42,45)/b35-28+
• InChIKey: VZVHISMCYSEJAI-AWQADKOQSA-N
• XLogP: 8.44
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.91
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
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 (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 10233302) is (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]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-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCCN3CC(C)C)cc1.

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

The InChIKey is VZVHISMCYSEJAI-AWQADKOQSA-N. The full InChI is InChI=1S/C41H55N3O4/c1-5-6-22-46-25-26-48-39-16-11-33(12-17-39)34-13-18-40-36(27-34)28-35(8-7-21-44(40)29-31(2)3)41(45)42-37-14-9-32(10-15-37)30-43(4)38-19-23-47-24-20-38/h9-18,27-28,31,38H,5-8,19-26,29-30H2,1-4H3,(H,42,45)/b35-28+.

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

(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 653.91 g/mol, XLogP of 8.44, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 10233302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).