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

C36H43N3O5 — CID 87979040

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

1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 87979040) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is 1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 87979040
• Molecular Formula: C36H43N3O5
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.32
• IUPAC Name: 1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCCOC(C)Oc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3C=O)cc1
• InChI: InChI=1S/C36H43N3O5/c1-4-19-43-26(2)44-34-12-7-28(8-13-34)29-9-14-35-31(22-29)23-30(15-18-39(35)25-40)36(41)37-32-10-5-27(6-11-32)24-38(3)33-16-20-42-21-17-33/h5-14,22-23,25-26,33H,4,15-21,24H2,1-3H3,(H,37,41)
• InChIKey: ZQOKQMHLFVOHHL-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (CID 87979040) is 1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

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

The canonical SMILES for 1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is CCCOC(C)Oc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3C=O)cc1.

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

The InChIKey is ZQOKQMHLFVOHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-4-19-43-26(2)44-34-12-7-28(8-13-34)29-9-14-35-31(22-29)23-30(15-18-39(35)25-40)36(41)37-32-10-5-27(6-11-32)24-38(3)33-16-20-42-21-17-33/h5-14,22-23,25-26,33H,4,15-21,24H2,1-3H3,(H,37,41).

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

1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 87979040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).