1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide

C22H24FIN4O — CID 111360984

About 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide

1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111360984) has the molecular formula C22H24FIN4O and a molecular weight of 506.36 g/mol. Its IUPAC name is 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111360984
• Molecular Formula: C22H24FIN4O
• Molecular Weight: 506.36 g/mol
• Exact Mass: 506.10
• IUPAC Name: 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(Oc2cccc(F)c2)nc1)NCc1ccccc1C.I
• InChI: InChI=1S/C22H23FN4O.HI/c1-16-6-3-4-7-18(16)15-27-22(24-2)26-14-17-10-11-21(25-13-17)28-20-9-5-8-19(23)12-20;/h3-13H,14-15H2,1-2H3,(H2,24,26,27);1H
• InChIKey: UVYWGFKLUIRAIQ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	4.80
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 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111360984) is 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2cccc(F)c2)nc1)NCc1ccccc1C.I.

What is the InChIKey of 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is UVYWGFKLUIRAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.HI/c1-16-6-3-4-7-18(16)15-27-22(24-2)26-14-17-10-11-21(25-13-17)28-20-9-5-8-19(23)12-20;/h3-13H,14-15H2,1-2H3,(H2,24,26,27);1H.

What are the key properties of 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?

1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 506.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).