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

C29H32N2O2 — CID 18472398

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

7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 18472398) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
• PubChem CID: 18472398
• Molecular Formula: C29H32N2O2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.25
• IUPAC Name: 7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
• SMILES: Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C(C)C)cc2)CCO3)cc1
• InChI: InChI=1S/C29H32N2O2/c1-20(2)31(4)19-22-7-12-27(13-8-22)30-29(32)25-15-16-33-28-14-11-24(17-26(28)18-25)23-9-5-21(3)6-10-23/h5-14,17-18,20H,15-16,19H2,1-4H3,(H,30,32)
• InChIKey: LYKPESMUZMRJRX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 18472398) is 7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide.

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

The canonical SMILES for 7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C(C)C)cc2)CCO3)cc1.

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

The InChIKey is LYKPESMUZMRJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-20(2)31(4)19-22-7-12-27(13-8-22)30-29(32)25-15-16-33-28-14-11-24(17-26(28)18-25)23-9-5-21(3)6-10-23/h5-14,17-18,20H,15-16,19H2,1-4H3,(H,30,32).

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

7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 18472398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).