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

C40H50N4O4S — CID 3013575

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

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 3013575) has the molecular formula C40H50N4O4S and a molecular weight of 682.93 g/mol. Its IUPAC name is 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 3013575
• Molecular Formula: C40H50N4O4S
• Molecular Weight: 682.93 g/mol
• Exact Mass: 682.36
• IUPAC Name: 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCN3CC(C)C)cc1
• InChI: InChI=1S/C40H50N4O4S/c1-5-7-21-47-22-23-48-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)49(46)28-36-26-41-29-44(36)19-6-2/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45)
• InChIKey: RRVNVNTZDUESSJ-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.93
LogP ≤ 5	8.35
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]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (CID 3013575) is 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

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

The canonical SMILES for 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCN3CC(C)C)cc1.

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

The InChIKey is RRVNVNTZDUESSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O4S/c1-5-7-21-47-22-23-48-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)49(46)28-36-26-41-29-44(36)19-6-2/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45).

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

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 682.93 g/mol, XLogP of 8.35, 17 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]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 3013575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).