1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide

C22H31FIN3O3 — CID 111382476

About 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111382476) has the molecular formula C22H31FIN3O3 and a molecular weight of 531.41 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111382476
• Molecular Formula: C22H31FIN3O3
• Molecular Weight: 531.41 g/mol
• Exact Mass: 531.14
• IUPAC Name: 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)COc1cccc(C)c1)NC(C)c1ccc(OC)c(F)c1.I
• InChI: InChI=1S/C22H30FN3O3.HI/c1-5-24-22(26-16(3)17-9-10-21(28-4)20(23)12-17)25-13-18(27)14-29-19-8-6-7-15(2)11-19;/h6-12,16,18,27H,5,13-14H2,1-4H3,(H2,24,25,26);1H
• InChIKey: XWRJXFLUKQBWCY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 111382476) is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1cccc(C)c1)NC(C)c1ccc(OC)c(F)c1.I.

What is the InChIKey of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?

The InChIKey is XWRJXFLUKQBWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3.HI/c1-5-24-22(26-16(3)17-9-10-21(28-4)20(23)12-17)25-13-18(27)14-29-19-8-6-7-15(2)11-19;/h6-12,16,18,27H,5,13-14H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?

1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 531.41 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111382476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).