1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C24H23FIN5O2 — CID 111552495

About 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111552495) has the molecular formula C24H23FIN5O2 and a molecular weight of 559.38 g/mol. Its IUPAC name is 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111552495
• Molecular Formula: C24H23FIN5O2
• Molecular Weight: 559.38 g/mol
• Exact Mass: 559.09
• IUPAC Name: 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(Oc2cccnc2)c(F)c1)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C24H22FN5O2.HI/c1-26-24(29-14-19-16-31-23(30-19)18-6-3-2-4-7-18)28-13-17-9-10-22(21(25)12-17)32-20-8-5-11-27-15-20;/h2-12,15-16H,13-14H2,1H3,(H2,26,28,29);1H
• InChIKey: ZKMZCLUKLKBAFS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.38
LogP ≤ 5	5.15
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-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111552495) is 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2cccnc2)c(F)c1)NCc1coc(-c2ccccc2)n1.I.

What is the InChIKey of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is ZKMZCLUKLKBAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2.HI/c1-26-24(29-14-19-16-31-23(30-19)18-6-3-2-4-7-18)28-13-17-9-10-22(21(25)12-17)32-20-8-5-11-27-15-20;/h2-12,15-16H,13-14H2,1H3,(H2,26,28,29);1H.

What are the key properties of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 559.38 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111552495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).