1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide

C21H29FIN3O3 — CID 111987920

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

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111987920) has the molecular formula C21H29FIN3O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111987920
• Molecular Formula: C21H29FIN3O3
• Molecular Weight: 517.38 g/mol
• Exact Mass: 517.12
• IUPAC Name: 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC)c1)NCC(C)Oc1ccccc1F.I
• InChI: InChI=1S/C21H28FN3O3.HI/c1-4-23-21(24-13-15(2)28-20-11-6-5-10-18(20)22)25-14-19(26)16-8-7-9-17(12-16)27-3;/h5-12,15,19,26H,4,13-14H2,1-3H3,(H2,23,24,25);1H
• InChIKey: JECMEVOLVHCCMF-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	3.51
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-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111987920) is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC)c1)NCC(C)Oc1ccccc1F.I.

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

The InChIKey is JECMEVOLVHCCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3.HI/c1-4-23-21(24-13-15(2)28-20-11-6-5-10-18(20)22)25-14-19(26)16-8-7-9-17(12-16)27-3;/h5-12,15,19,26H,4,13-14H2,1-3H3,(H2,23,24,25);1H.

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

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 517.38 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111987920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).