(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide

C37H46N2O5 — CID 23158795

About (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide

(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide (PubChem CID 23158795) has the molecular formula C37H46N2O5 and a molecular weight of 598.78 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide.

Molecular Properties

• Compound Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide
• PubChem CID: 23158795
• Molecular Formula: C37H46N2O5
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.34
• IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCCO3)cc1
• InChI: InChI=1S/C37H46N2O5/c1-3-4-19-41-23-24-43-35-14-9-29(10-15-35)30-11-16-36-32(25-30)26-31(6-5-20-44-36)37(40)38-33-12-7-28(8-13-33)27-39(2)34-17-21-42-22-18-34/h7-16,25-26,34H,3-6,17-24,27H2,1-2H3,(H,38,40)/b31-26+
• InChIKey: NAZMGKDHVKABHN-GKPLWNPISA-N
• XLogP: 7.35
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	7.35
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 (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide?

The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide (CID 23158795) is (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide.

What is the SMILES notation for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide?

The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCCO3)cc1.

What is the InChIKey of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide?

The InChIKey is NAZMGKDHVKABHN-GKPLWNPISA-N. The full InChI is InChI=1S/C37H46N2O5/c1-3-4-19-41-23-24-43-35-14-9-29(10-15-35)30-11-16-36-32(25-30)26-31(6-5-20-44-36)37(40)38-33-12-7-28(8-13-33)27-39(2)34-17-21-42-22-18-34/h7-16,25-26,34H,3-6,17-24,27H2,1-2H3,(H,38,40)/b31-26+.

What are the key properties of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide?

(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide has a molecular weight of 598.78 g/mol, XLogP of 7.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide is sourced from PubChem (CID 23158795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).