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

C22H29FIN3O4 — CID 111682159

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

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111682159) has the molecular formula C22H29FIN3O4 and a molecular weight of 545.39 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111682159
• Molecular Formula: C22H29FIN3O4
• Molecular Weight: 545.39 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC(C)Oc1ccccc1OC.I
• InChI: InChI=1S/C22H28FN3O4.HI/c1-15(30-20-7-5-4-6-19(20)27-3)12-26-22(24-2)25-9-8-16-10-18(23)11-17-13-28-14-29-21(16)17;/h4-7,10-11,15H,8-9,12-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: BVTXEAHNASZSED-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 73.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.39
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111682159) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC(C)Oc1ccccc1OC.I.

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

The InChIKey is BVTXEAHNASZSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4.HI/c1-15(30-20-7-5-4-6-19(20)27-3)12-26-22(24-2)25-9-8-16-10-18(23)11-17-13-28-14-29-21(16)17;/h4-7,10-11,15H,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]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 545.39 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111682159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).