2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide

C30H28ClN3O6 — CID 126259228

About 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide

2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126259228) has the molecular formula C30H28ClN3O6 and a molecular weight of 562.02 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126259228
• Molecular Formula: C30H28ClN3O6
• Molecular Weight: 562.02 g/mol
• Exact Mass: 561.17
• IUPAC Name: 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C30H28ClN3O6/c1-5-39-26-14-20(10-12-25(26)40-16-27(35)32-24-8-6-7-17(2)19(24)4)13-22-28(36)33-30(38)34(29(22)37)21-11-9-18(3)23(31)15-21/h6-15H,5,16H2,1-4H3,(H,32,35)(H,33,36,38)/b22-13+
• InChIKey: ANAFQJCXSOZQPL-LPYMAVHISA-N
• XLogP: 5.35
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.02
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
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-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126259228) is 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1C.

What is the InChIKey of 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide?

The InChIKey is ANAFQJCXSOZQPL-LPYMAVHISA-N. The full InChI is InChI=1S/C30H28ClN3O6/c1-5-39-26-14-20(10-12-25(26)40-16-27(35)32-24-8-6-7-17(2)19(24)4)13-22-28(36)33-30(38)34(29(22)37)21-11-9-18(3)23(31)15-21/h6-15H,5,16H2,1-4H3,(H,32,35)(H,33,36,38)/b22-13+.

What are the key properties of 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide?

2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 562.02 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126259228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).