1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione

C28H40N4O8 — CID 91393220

About 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione

1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 91393220) has the molecular formula C28H40N4O8 and a molecular weight of 560.65 g/mol. Its IUPAC name is 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 91393220
• Molecular Formula: C28H40N4O8
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.28
• IUPAC Name: 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione
• SMILES: COCCCCCCCCN1C(=O)CC(=O)N(C)C1=O.COc1ccc(CCN2C(=O)CC(=O)N(C)C2=O)cc1
• InChI: InChI=1S/C14H16N2O4.C14H24N2O4/c1-15-12(17)9-13(18)16(14(15)19)8-7-10-3-5-11(20-2)6-4-10;1-15-12(17)11-13(18)16(14(15)19)9-7-5-3-4-6-8-10-20-2/h3-6H,7-9H2,1-2H3;3-11H2,1-2H3
• InChIKey: IOJZTTCXQHYOQZ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 133.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione (CID 91393220) is 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione is COCCCCCCCCN1C(=O)CC(=O)N(C)C1=O.COc1ccc(CCN2C(=O)CC(=O)N(C)C2=O)cc1.

What is the InChIKey of 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione?

The InChIKey is IOJZTTCXQHYOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4.C14H24N2O4/c1-15-12(17)9-13(18)16(14(15)19)8-7-10-3-5-11(20-2)6-4-10;1-15-12(17)11-13(18)16(14(15)19)9-7-5-3-4-6-8-10-20-2/h3-6H,7-9H2,1-2H3;3-11H2,1-2H3.

What are the key properties of 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione?

1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 560.65 g/mol, XLogP of 2.83, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-methoxyoctyl)-3-methyl-1,3-diazinane-2,4,6-trione;1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 91393220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).