1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

C24H28FIN4O2 — CID 111683841

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111683841) has the molecular formula C24H28FIN4O2 and a molecular weight of 550.42 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111683841
• Molecular Formula: C24H28FIN4O2
• Molecular Weight: 550.42 g/mol
• Exact Mass: 550.12
• IUPAC Name: 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)NCC(C)Oc1ccccc1F.I
• InChI: InChI=1S/C24H27FN4O2.HI/c1-18(31-22-8-4-3-7-21(22)25)15-27-24(26-2)28-16-19-10-12-20(13-11-19)17-29-14-6-5-9-23(29)30;/h3-14,18H,15-17H2,1-2H3,(H2,26,27,28);1H
• InChIKey: RXUJMYRHJXWIFC-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 67.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	3.79
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111683841) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)NCC(C)Oc1ccccc1F.I.

What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is RXUJMYRHJXWIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2.HI/c1-18(31-22-8-4-3-7-21(22)25)15-27-24(26-2)28-16-19-10-12-20(13-11-19)17-29-14-6-5-9-23(29)30;/h3-14,18H,15-17H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 550.42 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111683841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).