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

C33H39N3O2 — CID 18472525

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

7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 18472525) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 18472525
• Molecular Formula: C33H39N3O2
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.30
• IUPAC Name: 7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3C)cc1
• InChI: InChI=1S/C33H39N3O2/c1-4-24-5-9-26(10-6-24)27-11-14-32-29(21-27)22-28(15-18-35(32)2)33(37)34-30-12-7-25(8-13-30)23-36(3)31-16-19-38-20-17-31/h5-14,21-22,31H,4,15-20,23H2,1-3H3,(H,34,37)
• InChIKey: AVKBNEDBHUDPNP-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (CID 18472525) is 7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

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

The canonical SMILES for 7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is CCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3C)cc1.

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

The InChIKey is AVKBNEDBHUDPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-4-24-5-9-26(10-6-24)27-11-14-32-29(21-27)22-28(15-18-35(32)2)33(37)34-30-12-7-25(8-13-30)23-36(3)31-16-19-38-20-17-31/h5-14,21-22,31H,4,15-20,23H2,1-3H3,(H,34,37).

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

7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 509.69 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 18472525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).