1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C21H25FIN5O2 — CID 111584415

About 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584415) has the molecular formula C21H25FIN5O2 and a molecular weight of 525.37 g/mol. Its IUPAC name is 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111584415
• Molecular Formula: C21H25FIN5O2
• Molecular Weight: 525.37 g/mol
• Exact Mass: 525.10
• IUPAC Name: 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(Oc2cccc(F)c2)nc1)NCc1cc(C(C)C)no1.I
• InChI: InChI=1S/C21H24FN5O2.HI/c1-14(2)19-10-18(29-27-19)13-26-21(23-3)25-12-15-7-8-20(24-11-15)28-17-6-4-5-16(22)9-17;/h4-11,14H,12-13H2,1-3H3,(H2,23,25,26);1H
• InChIKey: KGCNZBPHGPDETJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.37
LogP ≤ 5	4.61
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-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584415) is 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2cccc(F)c2)nc1)NCc1cc(C(C)C)no1.I.

What is the InChIKey of 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is KGCNZBPHGPDETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2.HI/c1-14(2)19-10-18(29-27-19)13-26-21(23-3)25-12-15-7-8-20(24-11-15)28-17-6-4-5-16(22)9-17;/h4-11,14H,12-13H2,1-3H3,(H2,23,25,26);1H.

What are the key properties of 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 525.37 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).