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

C36H44N2O6 — CID 19224980

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

2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19224980) has the molecular formula C36H44N2O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19224980
• Molecular Formula: C36H44N2O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.32
• IUPAC Name: 2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCCCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccc(C)cc2C)cc1OC
• InChI: InChI=1S/C36H44N2O6/c1-8-9-16-44-29-15-12-25(19-30(29)43-7)31-32(34(40)37-26-13-10-21(2)17-23(26)4)28(39)20-36(6,42)33(31)35(41)38-27-14-11-22(3)18-24(27)5/h10-15,17-19,31-33,42H,8-9,16,20H2,1-7H3,(H,37,40)(H,38,41)
• InChIKey: NYTROLSZLBMXJT-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19224980) is 2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCCCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccc(C)cc2C)cc1OC.

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

The InChIKey is NYTROLSZLBMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O6/c1-8-9-16-44-29-15-12-25(19-30(29)43-7)31-32(34(40)37-26-13-10-21(2)17-23(26)4)28(39)20-36(6,42)33(31)35(41)38-27-14-11-22(3)18-24(27)5/h10-15,17-19,31-33,42H,8-9,16,20H2,1-7H3,(H,37,40)(H,38,41).

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

2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 600.76 g/mol, XLogP of 6.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).