7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide

C39H48N4O4S — CID 3013565

About 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 3013565) has the molecular formula C39H48N4O4S and a molecular weight of 668.90 g/mol. Its IUPAC name is 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 3013565
• Molecular Formula: C39H48N4O4S
• Molecular Weight: 668.90 g/mol
• Exact Mass: 668.34
• IUPAC Name: 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4CC)cc2)CCN3CC(C)C)cc1
• InChI: InChI=1S/C39H48N4O4S/c1-5-7-22-46-23-24-47-35-13-8-30(9-14-35)31-10-17-37-33(25-31)26-32(18-20-43(37)27-29(3)4)39(44)41-34-11-15-36(16-12-34)48(45)28-38-40-19-21-42(38)6-2/h8-17,19,21,25-26,29H,5-7,18,20,22-24,27-28H2,1-4H3,(H,41,44)
• InChIKey: PEFQBTZIBABXLQ-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.90
LogP ≤ 5	7.96
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 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide?

The IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide (CID 3013565) is 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide.

What is the SMILES notation for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide?

The canonical SMILES for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4CC)cc2)CCN3CC(C)C)cc1.

What is the InChIKey of 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide?

The InChIKey is PEFQBTZIBABXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O4S/c1-5-7-22-46-23-24-47-35-13-8-30(9-14-35)31-10-17-37-33(25-31)26-32(18-20-43(37)27-29(3)4)39(44)41-34-11-15-36(16-12-34)48(45)28-38-40-19-21-42(38)6-2/h8-17,19,21,25-26,29H,5-7,18,20,22-24,27-28H2,1-4H3,(H,41,44).

What are the key properties of 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide?

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 668.90 g/mol, XLogP of 7.96, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(1-ethylimidazol-2-yl)methylsulfinyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 3013565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).