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

C33H35N3O9 — CID 126382852

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

2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 126382852) has the molecular formula C33H35N3O9 and a molecular weight of 617.66 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126382852
• Molecular Formula: C33H35N3O9
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.24
• IUPAC Name: 2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4OC)c(OCC)c3)C2=O)cc1OCC
• InChI: InChI=1S/C33H35N3O9/c1-5-16-44-26-15-13-22(19-29(26)43-7-3)36-32(39)23(31(38)35-33(36)40)17-21-12-14-27(28(18-21)42-6-2)45-20-30(37)34-24-10-8-9-11-25(24)41-4/h8-15,17-19H,5-7,16,20H2,1-4H3,(H,34,37)(H,35,38,40)/b23-17+
• InChIKey: OHXCTORYAGVHPJ-HAVVHWLPSA-N
• XLogP: 4.97
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 126382852) is 2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4OC)c(OCC)c3)C2=O)cc1OCC.

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

The InChIKey is OHXCTORYAGVHPJ-HAVVHWLPSA-N. The full InChI is InChI=1S/C33H35N3O9/c1-5-16-44-26-15-13-22(19-29(26)43-7-3)36-32(39)23(31(38)35-33(36)40)17-21-12-14-27(28(18-21)42-6-2)45-20-30(37)34-24-10-8-9-11-25(24)41-4/h8-15,17-19H,5-7,16,20H2,1-4H3,(H,34,37)(H,35,38,40)/b23-17+.

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

2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 617.66 g/mol, XLogP of 4.97, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126382852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).