N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

C32H34N2O3 — CID 4253397

About N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (PubChem CID 4253397) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• PubChem CID: 4253397
• Molecular Formula: C32H34N2O3
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.26
• IUPAC Name: N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• SMILES: Cc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)NC4CCCC(C)C4C)cc3)Oc3ccccc32)cc1
• InChI: InChI=1S/C32H34N2O3/c1-21-11-13-25(14-12-21)20-34-28-9-4-5-10-29(28)37-30(32(34)36)19-24-15-17-26(18-16-24)31(35)33-27-8-6-7-22(2)23(27)3/h4-5,9-19,22-23,27H,6-8,20H2,1-3H3,(H,33,35)
• InChIKey: JUPHELJBPMUPON-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (CID 4253397) is N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is Cc1ccc(CN2C(=O)C(=Cc3ccc(C(=O)NC4CCCC(C)C4C)cc3)Oc3ccccc32)cc1.

What is the InChIKey of N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The InChIKey is JUPHELJBPMUPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-21-11-13-25(14-12-21)20-34-28-9-4-5-10-29(28)37-30(32(34)36)19-24-15-17-26(18-16-24)31(35)33-27-8-6-7-22(2)23(27)3/h4-5,9-19,22-23,27H,6-8,20H2,1-3H3,(H,33,35).

What are the key properties of N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide has a molecular weight of 494.64 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 4253397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).