1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C19H24FIN4O2 — CID 111586772

About 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111586772) has the molecular formula C19H24FIN4O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111586772
• Molecular Formula: C19H24FIN4O2
• Molecular Weight: 486.33 g/mol
• Exact Mass: 486.09
• IUPAC Name: 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cc(C(C)C)no1)NCc1oc2ccc(F)cc2c1C.I
• InChI: InChI=1S/C19H23FN4O2.HI/c1-11(2)16-8-14(26-24-16)9-22-19(21-4)23-10-18-12(3)15-7-13(20)5-6-17(15)25-18;/h5-8,11H,9-10H2,1-4H3,(H2,21,22,23);1H
• InChIKey: YPFZOMZKKHBTKJ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 75.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.33
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111586772) is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(C(C)C)no1)NCc1oc2ccc(F)cc2c1C.I.

What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is YPFZOMZKKHBTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2.HI/c1-11(2)16-8-14(26-24-16)9-22-19(21-4)23-10-18-12(3)15-7-13(20)5-6-17(15)25-18;/h5-8,11H,9-10H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.33 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111586772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).