2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C26H29IN6O — CID 111863429

About 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111863429) has the molecular formula C26H29IN6O and a molecular weight of 568.46 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111863429
• Molecular Formula: C26H29IN6O
• Molecular Weight: 568.46 g/mol
• Exact Mass: 568.14
• IUPAC Name: 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1cccnc1OCc1ccccc1.I
• InChI: InChI=1S/C26H28N6O.HI/c1-27-26(29-17-14-21-10-12-24(13-11-21)32-18-6-16-31-32)30-19-23-9-5-15-28-25(23)33-20-22-7-3-2-4-8-22;/h2-13,15-16,18H,14,17,19-20H2,1H3,(H2,27,29,30);1H
• InChIKey: BXOGVZROAROEFE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	4.37
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 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111863429) is 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1cccnc1OCc1ccccc1.I.

What is the InChIKey of 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is BXOGVZROAROEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O.HI/c1-27-26(29-17-14-21-10-12-24(13-11-21)32-18-6-16-31-32)30-19-23-9-5-15-28-25(23)33-20-22-7-3-2-4-8-22;/h2-13,15-16,18H,14,17,19-20H2,1H3,(H2,27,29,30);1H.

What are the key properties of 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 568.46 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111863429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).