1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C20H29FIN3O3 — CID 111409228

About 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409228) has the molecular formula C20H29FIN3O3 and a molecular weight of 505.37 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111409228
• Molecular Formula: C20H29FIN3O3
• Molecular Weight: 505.37 g/mol
• Exact Mass: 505.12
• IUPAC Name: 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCc1oc2ccc(F)cc2c1C.I
• InChI: InChI=1S/C20H28FN3O3.HI/c1-14-17-11-15(21)6-7-18(17)27-19(14)12-24-20(22-2)23-8-4-9-25-13-16-5-3-10-26-16;/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3,(H2,22,23,24);1H
• InChIKey: ZVJKKHAAJLNOMN-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409228) is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1oc2ccc(F)cc2c1C.I.

What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is ZVJKKHAAJLNOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3.HI/c1-14-17-11-15(21)6-7-18(17)27-19(14)12-24-20(22-2)23-8-4-9-25-13-16-5-3-10-26-16;/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 505.37 g/mol, XLogP of 3.75, 8 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-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).