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

C36H32BrN3O7 — CID 126264278

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

2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126264278) has the molecular formula C36H32BrN3O7 and a molecular weight of 698.57 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126264278
• Molecular Formula: C36H32BrN3O7
• Molecular Weight: 698.57 g/mol
• Exact Mass: 697.14
• IUPAC Name: 2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C36H32BrN3O7/c1-4-45-31-19-25(18-29(37)33(31)47-21-32(41)38-30-12-8-9-22(2)23(30)3)17-28-34(42)39-36(44)40(35(28)43)26-13-15-27(16-14-26)46-20-24-10-6-5-7-11-24/h5-19H,4,20-21H2,1-3H3,(H,38,41)(H,39,42,44)/b28-17-
• InChIKey: TWNXQYPHNQQNAW-QRQIAZFYSA-N
• XLogP: 6.73
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.57
LogP ≤ 5	6.73
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 2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126264278) is 2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is TWNXQYPHNQQNAW-QRQIAZFYSA-N. The full InChI is InChI=1S/C36H32BrN3O7/c1-4-45-31-19-25(18-29(37)33(31)47-21-32(41)38-30-12-8-9-22(2)23(30)3)17-28-34(42)39-36(44)40(35(28)43)26-13-15-27(16-14-26)46-20-24-10-6-5-7-11-24/h5-19H,4,20-21H2,1-3H3,(H,38,41)(H,39,42,44)/b28-17-.

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

2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 698.57 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126264278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).