N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C33H38N4O3 — CID 54450140

About N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 54450140) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• PubChem CID: 54450140
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• SMILES: Cc1cccc(NC(=O)NC2CC(c3ccccc3)c3ccccc3N(CC(=O)NC3(C)CCCCC3)C2=O)c1
• InChI: InChI=1S/C33H38N4O3/c1-23-12-11-15-25(20-23)34-32(40)35-28-21-27(24-13-5-3-6-14-24)26-16-7-8-17-29(26)37(31(28)39)22-30(38)36-33(2)18-9-4-10-19-33/h3,5-8,11-17,20,27-28H,4,9-10,18-19,21-22H2,1-2H3,(H,36,38)(H2,34,35,40)
• InChIKey: WUJPBDYHNIXJBJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The IUPAC name of N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 54450140) is N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

What is the SMILES notation for N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The canonical SMILES for N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is Cc1cccc(NC(=O)NC2CC(c3ccccc3)c3ccccc3N(CC(=O)NC3(C)CCCCC3)C2=O)c1.

What is the InChIKey of N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The InChIKey is WUJPBDYHNIXJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-23-12-11-15-25(20-23)34-32(40)35-28-21-27(24-13-5-3-6-14-24)26-16-7-8-17-29(26)37(31(28)39)22-30(38)36-33(2)18-9-4-10-19-33/h3,5-8,11-17,20,27-28H,4,9-10,18-19,21-22H2,1-2H3,(H,36,38)(H2,34,35,40).

What are the key properties of N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 538.69 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 54450140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).