2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

C34H29N3O6 — CID 126011203

About 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126011203) has the molecular formula C34H29N3O6 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126011203
• Molecular Formula: C34H29N3O6
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.21
• IUPAC Name: 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C34H29N3O6/c1-3-42-30-21-24(16-19-29(30)43-22-31(38)35-25-17-14-23(2)15-18-25)20-28-32(39)36(26-10-6-4-7-11-26)34(41)37(33(28)40)27-12-8-5-9-13-27/h4-21H,3,22H2,1-2H3,(H,35,38)
• InChIKey: AQMGQRLZKJSKRI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126011203) is 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is AQMGQRLZKJSKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O6/c1-3-42-30-21-24(16-19-29(30)43-22-31(38)35-25-17-14-23(2)15-18-25)20-28-32(39)36(26-10-6-4-7-11-26)34(41)37(33(28)40)27-12-8-5-9-13-27/h4-21H,3,22H2,1-2H3,(H,35,38).

What are the key properties of 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 575.62 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126011203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).