1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione

C19H20N2O5 — CID 3272756

About 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione

1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 3272756) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3272756
• Molecular Formula: C19H20N2O5
• Molecular Weight: 356.38 g/mol
• Exact Mass: 356.14
• IUPAC Name: 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N2O5/c22-17-14(10-12-6-7-15-16(11-12)26-9-8-25-15)18(23)21(19(24)20-17)13-4-2-1-3-5-13/h6-7,10-11,13H,1-5,8-9H2,(H,20,22,24)
• InChIKey: WVPQHMJGRFUJFP-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.38
LogP ≤ 5	2.25
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 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 3272756) is 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccc2c(c1)OCCO2.

What is the InChIKey of 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione?

The InChIKey is WVPQHMJGRFUJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-17-14(10-12-6-7-15-16(11-12)26-9-8-25-15)18(23)21(19(24)20-17)13-4-2-1-3-5-13/h6-7,10-11,13H,1-5,8-9H2,(H,20,22,24).

What are the key properties of 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione?

1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 356.38 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3272756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).