7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide

C40H53N3O4 — CID 3009409

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

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 3009409) has the molecular formula C40H53N3O4 and a molecular weight of 639.88 g/mol. Its IUPAC name is 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 3009409
• Molecular Formula: C40H53N3O4
• Molecular Weight: 639.88 g/mol
• Exact Mass: 639.40
• IUPAC Name: 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3CC(C)C)cc1
• InChI: InChI=1S/C40H53N3O4/c1-5-6-21-45-24-25-47-38-14-9-32(10-15-38)33-11-16-39-35(26-33)27-34(17-20-43(39)28-30(2)3)40(44)41-36-12-7-31(8-13-36)29-42(4)37-18-22-46-23-19-37/h7-16,26-27,30,37H,5-6,17-25,28-29H2,1-4H3,(H,41,44)
• InChIKey: AXFDFKMLCVHQNL-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.88
LogP ≤ 5	8.05
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 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide?

The IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide (CID 3009409) is 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide.

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

The canonical SMILES for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3CC(C)C)cc1.

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

The InChIKey is AXFDFKMLCVHQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O4/c1-5-6-21-45-24-25-47-38-14-9-32(10-15-38)33-11-16-39-35(26-33)27-34(17-20-43(39)28-30(2)3)40(44)41-36-12-7-31(8-13-36)29-42(4)37-18-22-46-23-19-37/h7-16,26-27,30,37H,5-6,17-25,28-29H2,1-4H3,(H,41,44).

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

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 639.88 g/mol, XLogP of 8.05, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 3009409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).