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

C36H33N3O7 — CID 126253349

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

N-(2,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126253349) has the molecular formula C36H33N3O7 and a molecular weight of 619.67 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126253349
• Molecular Formula: C36H33N3O7
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.23
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C36H33N3O7/c1-4-44-32-20-26(12-17-31(32)46-22-33(40)37-30-18-23(2)10-11-24(30)3)19-29-34(41)38-36(43)39(35(29)42)27-13-15-28(16-14-27)45-21-25-8-6-5-7-9-25/h5-20H,4,21-22H2,1-3H3,(H,37,40)(H,38,41,43)/b29-19-
• InChIKey: BMSNDSNBECQNAA-CEUNXORHSA-N
• XLogP: 5.97
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	5.97
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-[2-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126253349) is N-(2,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCC(=O)Nc1cc(C)ccc1C.

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

The InChIKey is BMSNDSNBECQNAA-CEUNXORHSA-N. The full InChI is InChI=1S/C36H33N3O7/c1-4-44-32-20-26(12-17-31(32)46-22-33(40)37-30-18-23(2)10-11-24(30)3)19-29-34(41)38-36(43)39(35(29)42)27-13-15-28(16-14-27)45-21-25-8-6-5-7-9-25/h5-20H,4,21-22H2,1-3H3,(H,37,40)(H,38,41,43)/b29-19-.

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

N-(2,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 619.67 g/mol, XLogP of 5.97, 11 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-[2-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126253349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).