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

C30H29N3O7 — CID 126278222

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

N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 126278222) has the molecular formula C30H29N3O7 and a molecular weight of 543.58 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126278222
• Molecular Formula: C30H29N3O7
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4cc(C)ccc4C)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C30H29N3O7/c1-5-39-22-11-9-21(10-12-22)33-29(36)23(28(35)32-30(33)37)15-20-8-13-25(26(16-20)38-4)40-17-27(34)31-24-14-18(2)6-7-19(24)3/h6-16H,5,17H2,1-4H3,(H,31,34)(H,32,35,37)/b23-15+
• InChIKey: OCXRJKFLQSKIGB-HZHRSRAPSA-N
• XLogP: 4.39
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 126278222) is N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4cc(C)ccc4C)c(OC)c3)C2=O)cc1.

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

The InChIKey is OCXRJKFLQSKIGB-HZHRSRAPSA-N. The full InChI is InChI=1S/C30H29N3O7/c1-5-39-22-11-9-21(10-12-22)33-29(36)23(28(35)32-30(33)37)15-20-8-13-25(26(16-20)38-4)40-17-27(34)31-24-14-18(2)6-7-19(24)3/h6-16H,5,17H2,1-4H3,(H,31,34)(H,32,35,37)/b23-15+.

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

N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 543.58 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126278222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).