Guabenxan

C₁₀H₁₃N₃O₂ — CID 28563

About Guabenxan

Guabenxan (PubChem CID 28563) has the molecular formula C₁₀H₁₃N₃O₂ and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine.

Molecular Properties

• Compound Name: Guabenxan
• PubChem CID: 28563
• Molecular Formula: C₁₀H₁₃N₃O₂
• Molecular Weight: 207.23 g/mol
• Exact Mass: 207.10
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine
• SMILES: NC(N)=NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H13N3O2/c11-10(12)13-6-7-1-2-8-9(5-7)15-4-3-14-8/h1-2,5H,3-4,6H2,(H4,11,12,13)
• InChIKey: WTDYJDLUNYALPM-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	207.23
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Guabenxan?

The IUPAC name of Guabenxan (CID 28563) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine.

What is the SMILES notation for Guabenxan?

The canonical SMILES for Guabenxan is NC(N)=NCc1ccc2c(c1)OCCO2.

What is the InChIKey of Guabenxan?

The InChIKey is WTDYJDLUNYALPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c11-10(12)13-6-7-1-2-8-9(5-7)15-4-3-14-8/h1-2,5H,3-4,6H2,(H4,11,12,13).

What are the key properties of Guabenxan?

Guabenxan has a molecular weight of 207.23 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Guabenxan is sourced from PubChem (CID 28563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 28563 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1332 — approved-drug record (CC BY-SA 4.0)

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