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

C37H44N4O4S — CID 68649961

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

8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide (PubChem CID 68649961) has the molecular formula C37H44N4O4S and a molecular weight of 640.85 g/mol. Its IUPAC name is 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide.

Molecular Properties

• Compound Name: 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide
• PubChem CID: 68649961
• Molecular Formula: C37H44N4O4S
• Molecular Weight: 640.85 g/mol
• Exact Mass: 640.31
• IUPAC Name: 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCCN3)cc1
• InChI: InChI=1S/C37H44N4O4S/c1-3-5-20-44-21-22-45-34-13-8-28(9-14-34)29-10-17-36-31(23-29)24-30(7-6-18-39-36)37(42)40-32-11-15-35(16-12-32)46(43)26-33-25-38-27-41(33)19-4-2/h8-17,23-25,27,39H,3-7,18-22,26H2,1-2H3,(H,40,42)
• InChIKey: JETRQJCKXXLTFV-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.85
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
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]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide?

The IUPAC name of 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide (CID 68649961) is 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide.

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

The canonical SMILES for 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCCN3)cc1.

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

The InChIKey is JETRQJCKXXLTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O4S/c1-3-5-20-44-21-22-45-34-13-8-28(9-14-34)29-10-17-36-31(23-29)24-30(7-6-18-39-36)37(42)40-32-11-15-35(16-12-32)46(43)26-33-25-38-27-41(33)19-4-2/h8-17,23-25,27,39H,3-7,18-22,26H2,1-2H3,(H,40,42).

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

8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide has a molecular weight of 640.85 g/mol, XLogP of 7.69, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide is sourced from PubChem (CID 68649961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).