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

C23H32FIN4O3 — CID 111008792

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

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111008792) has the molecular formula C23H32FIN4O3 and a molecular weight of 558.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111008792
• Molecular Formula: C23H32FIN4O3
• Molecular Weight: 558.44 g/mol
• Exact Mass: 558.15
• IUPAC Name: 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCc1cc(F)cc2c1OCOC2.I
• InChI: InChI=1S/C23H31FN4O3.HI/c1-2-25-23(27-14-20(21-6-5-11-30-21)28-9-3-4-10-28)26-8-7-17-12-19(24)13-18-15-29-16-31-22(17)18;/h5-6,11-13,20H,2-4,7-10,14-16H2,1H3,(H2,25,26,27);1H
• InChIKey: SEXRWHBPYAOCNG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	3.84
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-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111008792) is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCC1)NCCc1cc(F)cc2c1OCOC2.I.

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

The InChIKey is SEXRWHBPYAOCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3.HI/c1-2-25-23(27-14-20(21-6-5-11-30-21)28-9-3-4-10-28)26-8-7-17-12-19(24)13-18-15-29-16-31-22(17)18;/h5-6,11-13,20H,2-4,7-10,14-16H2,1H3,(H2,25,26,27);1H.

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

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 558.44 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111008792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).