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

C23H22IN3O6 — CID 126266811

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

N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126266811) has the molecular formula C23H22IN3O6 and a molecular weight of 563.35 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126266811
• Molecular Formula: C23H22IN3O6
• Molecular Weight: 563.35 g/mol
• Exact Mass: 563.06
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• SMILES: CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C23H22IN3O6/c1-4-32-18-10-14(8-15-21(29)26-23(31)27-22(15)30)9-16(24)20(18)33-11-19(28)25-17-7-5-6-12(2)13(17)3/h5-10H,4,11H2,1-3H3,(H,25,28)(H2,26,27,29,30,31)
• InChIKey: TWXUVNYRDHTJLZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.35
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126266811) is N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is TWXUVNYRDHTJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22IN3O6/c1-4-32-18-10-14(8-15-21(29)26-23(31)27-22(15)30)9-16(24)20(18)33-11-19(28)25-17-7-5-6-12(2)13(17)3/h5-10H,4,11H2,1-3H3,(H,25,28)(H2,26,27,29,30,31).

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

N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 563.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126266811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).