N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

C26H26N2O3 — CID 132822145

About N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 132822145) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
• PubChem CID: 132822145
• Molecular Formula: C26H26N2O3
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.19
• IUPAC Name: N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cccc(C)c32)cc1
• InChI: InChI=1S/C26H26N2O3/c1-17-7-3-4-9-21(17)25(30)27-20-14-12-19(13-15-20)26(31)28-16-6-11-23(29)22-10-5-8-18(2)24(22)28/h3-5,7-10,12-15,23,29H,6,11,16H2,1-2H3,(H,27,30)
• InChIKey: GIPUQWJSEMKBFV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?

The IUPAC name of N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (CID 132822145) is N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.

What is the SMILES notation for N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?

The canonical SMILES for N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cccc(C)c32)cc1.

What is the InChIKey of N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?

The InChIKey is GIPUQWJSEMKBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17-7-3-4-9-21(17)25(30)27-20-14-12-19(13-15-20)26(31)28-16-6-11-23(29)22-10-5-8-18(2)24(22)28/h3-5,7-10,12-15,23,29H,6,11,16H2,1-2H3,(H,27,30).

What are the key properties of N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?

N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 414.51 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-hydroxy-9-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 132822145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).