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

C22H29FIN3O2 — CID 111198623

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

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111198623) has the molecular formula C22H29FIN3O2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 111198623
• Molecular Formula: C22H29FIN3O2
• Molecular Weight: 513.40 g/mol
• Exact Mass: 513.13
• IUPAC Name: 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1ccccc1)NCCc1cc(F)cc2c1OCOC2.I
• InChI: InChI=1S/C22H28FN3O2.HI/c1-2-24-22(25-11-6-9-17-7-4-3-5-8-17)26-12-10-18-13-20(23)14-19-15-27-16-28-21(18)19;/h3-5,7-8,13-14H,2,6,9-12,15-16H2,1H3,(H2,24,25,26);1H
• InChIKey: MOIUBZVXBFPVIT-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide (CID 111198623) is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCc1ccccc1)NCCc1cc(F)cc2c1OCOC2.I.

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

The InChIKey is MOIUBZVXBFPVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2.HI/c1-2-24-22(25-11-6-9-17-7-4-3-5-8-17)26-12-10-18-13-20(23)14-19-15-27-16-28-21(18)19;/h3-5,7-8,13-14H,2,6,9-12,15-16H2,1H3,(H2,24,25,26);1H.

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

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 513.40 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111198623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).