2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C33H39N3O6 — CID 19233991

About 2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233991) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233991
• Molecular Formula: C33H39N3O6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.28
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C33H39N3O6/c1-6-41-26-14-10-8-12-23(26)34-31(38)29-25(37)20-33(3,40)30(28(29)21-16-18-22(19-17-21)36(4)5)32(39)35-24-13-9-11-15-27(24)42-7-2/h8-19,28-30,40H,6-7,20H2,1-5H3,(H,34,38)(H,35,39)
• InChIKey: SAJLZVKAXVVPLF-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233991) is 2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

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

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(N(C)C)cc1.

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

The InChIKey is SAJLZVKAXVVPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-6-41-26-14-10-8-12-23(26)34-31(38)29-25(37)20-33(3,40)30(28(29)21-16-18-22(19-17-21)36(4)5)32(39)35-24-13-9-11-15-27(24)42-7-2/h8-19,28-30,40H,6-7,20H2,1-5H3,(H,34,38)(H,35,39).

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

2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 573.69 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).