1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide

C34H40N2O5 — CID 19224950

About 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide (PubChem CID 19224950) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide
• PubChem CID: 19224950
• Molecular Formula: C34H40N2O5
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.29
• IUPAC Name: 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide
• SMILES: Cc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2cccc(OC(C)C)c2)c(C)c1
• InChI: InChI=1S/C34H40N2O5/c1-19(2)41-25-10-8-9-24(17-25)29-30(32(38)35-26-13-11-20(3)15-22(26)5)28(37)18-34(7,40)31(29)33(39)36-27-14-12-21(4)16-23(27)6/h8-17,19,29-31,40H,18H2,1-7H3,(H,35,38)(H,36,39)
• InChIKey: KJTFAHBCRWVHRC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	6.02
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(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide (CID 19224950) is 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide is Cc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2cccc(OC(C)C)c2)c(C)c1.

What is the InChIKey of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide?

The InChIKey is KJTFAHBCRWVHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-19(2)41-25-10-8-9-24(17-25)29-30(32(38)35-26-13-11-20(3)15-22(26)5)28(37)18-34(7,40)31(29)33(39)36-27-14-12-21(4)16-23(27)6/h8-17,19,29-31,40H,18H2,1-7H3,(H,35,38)(H,36,39).

What are the key properties of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide?

1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide has a molecular weight of 556.70 g/mol, XLogP of 6.02, 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(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).