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

C23H29FIN3O3 — CID 111556086

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

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111556086) has the molecular formula C23H29FIN3O3 and a molecular weight of 541.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111556086
• Molecular Formula: C23H29FIN3O3
• Molecular Weight: 541.41 g/mol
• Exact Mass: 541.12
• IUPAC Name: 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C=CCOc1ccccc1C/N=C(\NCC)NCCc1cc(F)cc2c1OCOC2.I
• InChI: InChI=1S/C23H28FN3O3.HI/c1-3-11-29-21-8-6-5-7-18(21)14-27-23(25-4-2)26-10-9-17-12-20(24)13-19-15-28-16-30-22(17)19;/h3,5-8,12-13H,1,4,9-11,14-16H2,2H3,(H2,25,26,27);1H
• InChIKey: DVZJUGCQQDTXPS-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.41
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'isolated_alkene', '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-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111556086) is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCCc1cc(F)cc2c1OCOC2.I.

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

The InChIKey is DVZJUGCQQDTXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3.HI/c1-3-11-29-21-8-6-5-7-18(21)14-27-23(25-4-2)26-10-9-17-12-20(24)13-19-15-28-16-30-22(17)19;/h3,5-8,12-13H,1,4,9-11,14-16H2,2H3,(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-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 541.41 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111556086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).