Febarbamate

C₂₀H₂₇N₃O₆ — CID 25803

About Febarbamate

Febarbamate (PubChem CID 25803) has the molecular formula C₂₀H₂₇N₃O₆ and a molecular weight of 405.45 g/mol. Its IUPAC name is [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate.

Molecular Properties

• Compound Name: Febarbamate
• PubChem CID: 25803
• Molecular Formula: C₂₀H₂₇N₃O₆
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.19
• IUPAC Name: [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate
• SMILES: CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
• InChI: InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)
• InChIKey: QHZQILHUJDRDAI-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
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 Febarbamate?

The IUPAC name of Febarbamate (CID 25803) is [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate.

What is the SMILES notation for Febarbamate?

The canonical SMILES for Febarbamate is CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.

What is the InChIKey of Febarbamate?

The InChIKey is QHZQILHUJDRDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27).

What are the key properties of Febarbamate?

Febarbamate has a molecular weight of 405.45 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Febarbamate is sourced from PubChem (CID 25803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25803 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1135 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.