2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide

C20H23F2IN4O — CID 111989206

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide (PubChem CID 111989206) has the molecular formula C20H23F2IN4O and a molecular weight of 500.33 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111989206
• Molecular Formula: C20H23F2IN4O
• Molecular Weight: 500.33 g/mol
• Exact Mass: 500.09
• IUPAC Name: 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C#N)ccc1F)NCC(C)Oc1ccccc1F.I
• InChI: InChI=1S/C20H22F2N4O.HI/c1-3-24-20(26-13-16-10-15(11-23)8-9-17(16)21)25-12-14(2)27-19-7-5-4-6-18(19)22;/h4-10,14H,3,12-13H2,1-2H3,(H2,24,25,26);1H
• InChIKey: JNEVJFWITRPEHY-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 69.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.33
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide (CID 111989206) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NCC(C)Oc1ccccc1F.I.

What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?

The InChIKey is JNEVJFWITRPEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O.HI/c1-3-24-20(26-13-16-10-15(11-23)8-9-17(16)21)25-12-14(2)27-19-7-5-4-6-18(19)22;/h4-10,14H,3,12-13H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide has a molecular weight of 500.33 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111989206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).