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

C21H18ClN3O6 — CID 126273739

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

2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126273739) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126273739
• Molecular Formula: C21H18ClN3O6
• Molecular Weight: 443.84 g/mol
• Exact Mass: 443.09
• IUPAC Name: 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H18ClN3O6/c1-11-5-3-4-6-15(11)23-17(26)10-31-18-14(22)8-12(9-16(18)30-2)7-13-19(27)24-21(29)25-20(13)28/h3-9H,10H2,1-2H3,(H,23,26)(H2,24,25,27,28,29)
• InChIKey: OAYDKCPFWCHHHE-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.84
LogP ≤ 5	2.42
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': '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-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126273739) is 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C.

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

The InChIKey is OAYDKCPFWCHHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-11-5-3-4-6-15(11)23-17(26)10-31-18-14(22)8-12(9-16(18)30-2)7-13-19(27)24-21(29)25-20(13)28/h3-9H,10H2,1-2H3,(H,23,26)(H2,24,25,27,28,29).

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

2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 443.84 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126273739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).