1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C33H38N2O5 — CID 19233413

About 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233413) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233413
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1ccccc1C1C(C(=O)Nc2cccc(C)c2C)C(=O)CC(C)(O)C1C(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C33H38N2O5/c1-7-40-27-17-9-8-14-23(27)28-29(31(37)34-24-15-10-12-19(2)21(24)4)26(36)18-33(6,39)30(28)32(38)35-25-16-11-13-20(3)22(25)5/h8-17,28-30,39H,7,18H2,1-6H3,(H,34,37)(H,35,38)
• InChIKey: MPUDTAKRTJIHPY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233413) is 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1ccccc1C1C(C(=O)Nc2cccc(C)c2C)C(=O)CC(C)(O)C1C(=O)Nc1cccc(C)c1C.

What is the InChIKey of 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is MPUDTAKRTJIHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-7-40-27-17-9-8-14-23(27)28-29(31(37)34-24-15-10-12-19(2)21(24)4)26(36)18-33(6,39)30(28)32(38)35-25-16-11-13-20(3)22(25)5/h8-17,28-30,39H,7,18H2,1-6H3,(H,34,37)(H,35,38).

What are the key properties of 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 542.68 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).