1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

C22H29FIN3O2 — CID 111622247

About 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111622247) has the molecular formula C22H29FIN3O2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
• PubChem CID: 111622247
• Molecular Formula: C22H29FIN3O2
• Molecular Weight: 513.40 g/mol
• Exact Mass: 513.13
• IUPAC Name: 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC(C)c1ccc(C)cc1.I
• InChI: InChI=1S/C22H28FN3O2.HI/c1-15-4-6-17(7-5-15)16(2)12-26-22(24-3)25-9-8-18-10-20(23)11-19-13-27-14-28-21(18)19;/h4-7,10-11,16H,8-9,12-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: GONMXTIUFUNFRR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	4.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (CID 111622247) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is C/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC(C)c1ccc(C)cc1.I.

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

The InChIKey is GONMXTIUFUNFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2.HI/c1-15-4-6-17(7-5-15)16(2)12-26-22(24-3)25-9-8-18-10-20(23)11-19-13-27-14-28-21(18)19;/h4-7,10-11,16H,8-9,12-14H2,1-3H3,(H2,24,25,26);1H.

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

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 513.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111622247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).