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

C29H32N2O2 — CID 54111254

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

N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 54111254) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
• PubChem CID: 54111254
• Molecular Formula: C29H32N2O2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.25
• IUPAC Name: N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
• SMILES: CCC(C)NCc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)cc1
• InChI: InChI=1S/C29H32N2O2/c1-4-21(3)30-19-22-7-12-27(13-8-22)31-29(32)25-15-16-33-28-14-11-24(17-26(28)18-25)23-9-5-20(2)6-10-23/h5-14,17-18,21,30H,4,15-16,19H2,1-3H3,(H,31,32)
• InChIKey: NHGFEEIHDSHLQJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 54111254) is N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.

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

The canonical SMILES for N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is CCC(C)NCc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)cc1.

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

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

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

N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 54111254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).