1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C20H24FIN6O — CID 111685053

About 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111685053) has the molecular formula C20H24FIN6O and a molecular weight of 510.36 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111685053
• Molecular Formula: C20H24FIN6O
• Molecular Weight: 510.36 g/mol
• Exact Mass: 510.10
• IUPAC Name: 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(-n2ccnc2)c1)NCC(C)Oc1ccccc1F.I
• InChI: InChI=1S/C20H23FN6O.HI/c1-15(28-18-6-4-3-5-17(18)21)12-25-20(22-2)26-13-16-7-8-24-19(11-16)27-10-9-23-14-27;/h3-11,14-15H,12-13H2,1-2H3,(H2,22,25,26);1H
• InChIKey: ZJJIDAQQNKNYNI-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.36
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111685053) is 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccnc(-n2ccnc2)c1)NCC(C)Oc1ccccc1F.I.

What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is ZJJIDAQQNKNYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O.HI/c1-15(28-18-6-4-3-5-17(18)21)12-25-20(22-2)26-13-16-7-8-24-19(11-16)27-10-9-23-14-27;/h3-11,14-15H,12-13H2,1-2H3,(H2,22,25,26);1H.

What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 510.36 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-fluorophenoxy)propyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111685053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).