2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide

C22H31FIN3O4 — CID 111660828

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide (PubChem CID 111660828) has the molecular formula C22H31FIN3O4 and a molecular weight of 547.41 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111660828
• Molecular Formula: C22H31FIN3O4
• Molecular Weight: 547.41 g/mol
• Exact Mass: 547.13
• IUPAC Name: 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCc1cc(F)cc2c1OCOC2.I
• InChI: InChI=1S/C22H30FN3O4.HI/c1-5-24-21(26-12-22(4,27)19-8-14(2)30-15(19)3)25-7-6-16-9-18(23)10-17-11-28-13-29-20(16)17;/h8-10,27H,5-7,11-13H2,1-4H3,(H2,24,25,26);1H
• InChIKey: UGTPHQSEYILOJF-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.41
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide (CID 111660828) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCc1cc(F)cc2c1OCOC2.I.

What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide?

The InChIKey is UGTPHQSEYILOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4.HI/c1-5-24-21(26-12-22(4,27)19-8-14(2)30-15(19)3)25-7-6-16-9-18(23)10-17-11-28-13-29-20(16)17;/h8-10,27H,5-7,11-13H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide?

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide has a molecular weight of 547.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111660828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).