1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C25H26IN5O3 — CID 111551871

About 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111551871) has the molecular formula C25H26IN5O3 and a molecular weight of 571.42 g/mol. Its IUPAC name is 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111551871
• Molecular Formula: C25H26IN5O3
• Molecular Weight: 571.42 g/mol
• Exact Mass: 571.11
• IUPAC Name: 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(Oc2cccc(OC)c2)nc1)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C25H25N5O3.HI/c1-26-25(29-16-20-17-32-24(30-20)19-7-4-3-5-8-19)28-15-18-11-12-23(27-14-18)33-22-10-6-9-21(13-22)31-2;/h3-14,17H,15-16H2,1-2H3,(H2,26,28,29);1H
• InChIKey: VRSCPWVBBJMNGP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.42
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111551871) is 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2cccc(OC)c2)nc1)NCc1coc(-c2ccccc2)n1.I.

What is the InChIKey of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is VRSCPWVBBJMNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3.HI/c1-26-25(29-16-20-17-32-24(30-20)19-7-4-3-5-8-19)28-15-18-11-12-23(27-14-18)33-22-10-6-9-21(13-22)31-2;/h3-14,17H,15-16H2,1-2H3,(H2,26,28,29);1H.

What are the key properties of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 571.42 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111551871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).