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

C33H34BrN3O8 — CID 126260327

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

2-[2-bromo-6-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126260327) has the molecular formula C33H34BrN3O8 and a molecular weight of 680.55 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126260327
• Molecular Formula: C33H34BrN3O8
• Molecular Weight: 680.55 g/mol
• Exact Mass: 679.15
• IUPAC Name: 2-[2-bromo-6-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)Nc4ccccc4C)c(OCC)c3)C2=O)cc1OCC
• InChI: InChI=1S/C33H34BrN3O8/c1-5-14-44-26-13-12-22(18-27(26)42-6-2)37-32(40)23(31(39)36-33(37)41)15-21-16-24(34)30(28(17-21)43-7-3)45-19-29(38)35-25-11-9-8-10-20(25)4/h8-13,15-18H,5-7,14,19H2,1-4H3,(H,35,38)(H,36,39,41)/b23-15+
• InChIKey: HVXDHYNKTYVHSY-HZHRSRAPSA-N
• XLogP: 6.03
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.55
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126260327) is 2-[2-bromo-6-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)Nc4ccccc4C)c(OCC)c3)C2=O)cc1OCC.

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

The InChIKey is HVXDHYNKTYVHSY-HZHRSRAPSA-N. The full InChI is InChI=1S/C33H34BrN3O8/c1-5-14-44-26-13-12-22(18-27(26)42-6-2)37-32(40)23(31(39)36-33(37)41)15-21-16-24(34)30(28(17-21)43-7-3)45-19-29(38)35-25-11-9-8-10-20(25)4/h8-13,15-18H,5-7,14,19H2,1-4H3,(H,35,38)(H,36,39,41)/b23-15+.

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

2-[2-bromo-6-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 680.55 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126260327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).