1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C38H48N2O6 — CID 19233800

About 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233800) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233800
• Molecular Formula: C38H48N2O6
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.35
• IUPAC Name: 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3cccc(C)c3C)C(=O)CC(C)(O)C2C(=O)Nc2cccc(C)c2C)cc1OCCC(C)C
• InChI: InChI=1S/C38H48N2O6/c1-9-45-31-17-16-27(20-32(31)46-19-18-22(2)3)33-34(36(42)39-28-14-10-12-23(4)25(28)6)30(41)21-38(8,44)35(33)37(43)40-29-15-11-13-24(5)26(29)7/h10-17,20,22,33-35,44H,9,18-19,21H2,1-8H3,(H,39,42)(H,40,43)
• InChIKey: ONRUTXYIQCKGPU-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233800) is 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1ccc(C2C(C(=O)Nc3cccc(C)c3C)C(=O)CC(C)(O)C2C(=O)Nc2cccc(C)c2C)cc1OCCC(C)C.

What is the InChIKey of 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is ONRUTXYIQCKGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-9-45-31-17-16-27(20-32(31)46-19-18-22(2)3)33-34(36(42)39-28-14-10-12-23(4)25(28)6)30(41)21-38(8,44)35(33)37(43)40-29-15-11-13-24(5)26(29)7/h10-17,20,22,33-35,44H,9,18-19,21H2,1-8H3,(H,39,42)(H,40,43).

What are the key properties of 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 628.81 g/mol, XLogP of 7.06, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).