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

C37H46N2O6 — CID 19224988

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

1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19224988) has the molecular formula C37H46N2O6 and a molecular weight of 614.78 g/mol. Its IUPAC name is 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19224988
• Molecular Formula: C37H46N2O6
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.34
• IUPAC Name: 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCCCCOc1cc(C2C(C(=O)Nc3ccc(C)cc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccc(C)cc2C)ccc1OC
• InChI: InChI=1S/C37H46N2O6/c1-8-9-10-17-45-31-20-26(13-16-30(31)44-7)32-33(35(41)38-27-14-11-22(2)18-24(27)4)29(40)21-37(6,43)34(32)36(42)39-28-15-12-23(3)19-25(28)5/h11-16,18-20,32-34,43H,8-10,17,21H2,1-7H3,(H,38,41)(H,39,42)
• InChIKey: OGHNCMSUJKOINZ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	6.82
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 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19224988) is 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCCCCOc1cc(C2C(C(=O)Nc3ccc(C)cc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccc(C)cc2C)ccc1OC.

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

The InChIKey is OGHNCMSUJKOINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O6/c1-8-9-10-17-45-31-20-26(13-16-30(31)44-7)32-33(35(41)38-27-14-11-22(2)18-24(27)4)29(40)21-37(6,43)34(32)36(42)39-28-15-12-23(3)19-25(28)5/h11-16,18-20,32-34,43H,8-10,17,21H2,1-7H3,(H,38,41)(H,39,42).

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

1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 614.78 g/mol, XLogP of 6.82, 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(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).