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

C40H53N3O4 — CID 22329141

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

1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 22329141) has the molecular formula C40H53N3O4 and a molecular weight of 639.88 g/mol. Its IUPAC name is 1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 22329141
• Molecular Formula: C40H53N3O4
• Molecular Weight: 639.88 g/mol
• Exact Mass: 639.40
• IUPAC Name: 1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3CCC(C)C)cc1
• InChI: InChI=1S/C40H53N3O4/c1-5-22-45-25-26-47-38-13-8-32(9-14-38)33-10-15-39-35(27-33)28-34(17-21-43(39)20-16-30(2)3)40(44)41-36-11-6-31(7-12-36)29-42(4)37-18-23-46-24-19-37/h6-15,27-28,30,37H,5,16-26,29H2,1-4H3,(H,41,44)
• InChIKey: YMNFAOSSPJGOCK-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 1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The IUPAC name of 1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (CID 22329141) is 1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

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

The canonical SMILES for 1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is CCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3CCC(C)C)cc1.

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

The InChIKey is YMNFAOSSPJGOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O4/c1-5-22-45-25-26-47-38-13-8-32(9-14-38)33-10-15-39-35(27-33)28-34(17-21-43(39)20-16-30(2)3)40(44)41-36-11-6-31(7-12-36)29-42(4)37-18-23-46-24-19-37/h6-15,27-28,30,37H,5,16-26,29H2,1-4H3,(H,41,44).

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

1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-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 1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 22329141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).