N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

C29H32N2O3 — CID 18472529

About N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 18472529) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
• PubChem CID: 18472529
• Molecular Formula: C29H32N2O3
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.24
• IUPAC Name: N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
• SMILES: COCCN(C)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)cc1
• InChI: InChI=1S/C29H32N2O3/c1-21-4-8-23(9-5-21)24-10-13-28-26(18-24)19-25(14-16-34-28)29(32)30-27-11-6-22(7-12-27)20-31(2)15-17-33-3/h4-13,18-19H,14-17,20H2,1-3H3,(H,30,32)
• InChIKey: NCVQSVOBQCTZOP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?

The IUPAC name of N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 18472529) is N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.

What is the SMILES notation for N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?

The canonical SMILES for N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is COCCN(C)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)cc1.

What is the InChIKey of N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?

The InChIKey is NCVQSVOBQCTZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21-4-8-23(9-5-21)24-10-13-28-26(18-24)19-25(14-16-34-28)29(32)30-27-11-6-22(7-12-27)20-31(2)15-17-33-3/h4-13,18-19H,14-17,20H2,1-3H3,(H,30,32).

What are the key properties of N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?

N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 18472529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).