1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione

C28H30N4O6 — CID 2818390

About 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione

1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2818390) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 2818390
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1CC(=O)N(Cc2ccccc2)C(=O)N1CCCCCCN1C(=O)CC(=O)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C28H30N4O6/c33-23-17-25(35)31(19-21-11-5-3-6-12-21)27(37)29(23)15-9-1-2-10-16-30-24(34)18-26(36)32(28(30)38)20-22-13-7-4-8-14-22/h3-8,11-14H,1-2,9-10,15-20H2
• InChIKey: LDOAJMMPAQIEEG-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 115.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione (CID 2818390) is 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(Cc2ccccc2)C(=O)N1CCCCCCN1C(=O)CC(=O)N(Cc2ccccc2)C1=O.

What is the InChIKey of 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is LDOAJMMPAQIEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6/c33-23-17-25(35)31(19-21-11-5-3-6-12-21)27(37)29(23)15-9-1-2-10-16-30-24(34)18-26(36)32(28(30)38)20-22-13-7-4-8-14-22/h3-8,11-14H,1-2,9-10,15-20H2.

What are the key properties of 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione?

1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 518.57 g/mol, XLogP of 3.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2818390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).