2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

C25H19N3O5 — CID 126232058

About 2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126232058) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126232058
• Molecular Formula: C25H19N3O5
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.13
• IUPAC Name: 2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• SMILES: NC(=O)COc1cccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c1
• InChI: InChI=1S/C25H19N3O5/c26-22(29)16-33-20-13-7-8-17(14-20)15-21-23(30)27(18-9-3-1-4-10-18)25(32)28(24(21)31)19-11-5-2-6-12-19/h1-15H,16H2,(H2,26,29)
• InChIKey: RPOYBVKAKIEFHZ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of 2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126232058) is 2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for 2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is NC(=O)COc1cccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c1.

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

The InChIKey is RPOYBVKAKIEFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c26-22(29)16-33-20-13-7-8-17(14-20)15-21-23(30)27(18-9-3-1-4-10-18)25(32)28(24(21)31)19-11-5-2-6-12-19/h1-15H,16H2,(H2,26,29).

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

2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 441.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126232058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).