(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine

C45H57N5O4S — CID 155204931

About (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine

(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine (PubChem CID 155204931) has the molecular formula C45H57N5O4S and a molecular weight of 764.05 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine.

Molecular Properties

• Compound Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine
• PubChem CID: 155204931
• Molecular Formula: C45H57N5O4S
• Molecular Weight: 764.05 g/mol
• Exact Mass: 763.41
• IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/c2nc4ccc(S(=O)Cc5c(C)nc(C)n5CCC)cc4[nH]2)CCCN3CC2CCOCC2)cc1
• InChI: InChI=1S/C45H57N5O4S/c1-5-7-22-52-25-26-54-39-13-10-35(11-14-39)36-12-17-43-38(27-36)28-37(9-8-21-49(43)30-34-18-23-53-24-19-34)45-47-41-16-15-40(29-42(41)48-45)55(51)31-44-32(3)46-33(4)50(44)20-6-2/h10-17,27-29,34H,5-9,18-26,30-31H2,1-4H3,(H,47,48)/b37-28+
• InChIKey: BVRFUEDFOXBCMD-PNFNHJRFSA-N
• XLogP: 9.52
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.05
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine?

The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine (CID 155204931) is (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine.

What is the SMILES notation for (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine?

The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/c2nc4ccc(S(=O)Cc5c(C)nc(C)n5CCC)cc4[nH]2)CCCN3CC2CCOCC2)cc1.

What is the InChIKey of (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine?

The InChIKey is BVRFUEDFOXBCMD-PNFNHJRFSA-N. The full InChI is InChI=1S/C45H57N5O4S/c1-5-7-22-52-25-26-54-39-13-10-35(11-14-39)36-12-17-43-38(27-36)28-37(9-8-21-49(43)30-34-18-23-53-24-19-34)45-47-41-16-15-40(29-42(41)48-45)55(51)31-44-32(3)46-33(4)50(44)20-6-2/h10-17,27-29,34H,5-9,18-26,30-31H2,1-4H3,(H,47,48)/b37-28+.

What are the key properties of (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine?

(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine has a molecular weight of 764.05 g/mol, XLogP of 9.52, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(2,5-dimethyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine is sourced from PubChem (CID 155204931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).