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

C20H15Cl2N3O5 — CID 126276605

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

2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126276605) has the molecular formula C20H15Cl2N3O5 and a molecular weight of 448.26 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126276605
• Molecular Formula: C20H15Cl2N3O5
• Molecular Weight: 448.26 g/mol
• Exact Mass: 447.04
• IUPAC Name: 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)c1
• InChI: InChI=1S/C20H15Cl2N3O5/c1-10-3-2-4-12(5-10)23-16(26)9-30-17-14(21)7-11(8-15(17)22)6-13-18(27)24-20(29)25-19(13)28/h2-8H,9H2,1H3,(H,23,26)(H2,24,25,27,28,29)
• InChIKey: GBJWJKHHCBZVOY-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.26
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
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-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 126276605) is 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)c1.

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

The InChIKey is GBJWJKHHCBZVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O5/c1-10-3-2-4-12(5-10)23-16(26)9-30-17-14(21)7-11(8-15(17)22)6-13-18(27)24-20(29)25-19(13)28/h2-8H,9H2,1H3,(H,23,26)(H2,24,25,27,28,29).

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

2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 448.26 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126276605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).