1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C20H25IN6O2 — CID 111202381

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111202381) has the molecular formula C20H25IN6O2 and a molecular weight of 508.36 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111202381
• Molecular Formula: C20H25IN6O2
• Molecular Weight: 508.36 g/mol
• Exact Mass: 508.11
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OC)c(OC)c1)NCc1nncn1-c1ccccc1.I
• InChI: InChI=1S/C20H24N6O2.HI/c1-21-20(22-12-15-9-10-17(27-2)18(11-15)28-3)23-13-19-25-24-14-26(19)16-7-5-4-6-8-16;/h4-11,14H,12-13H2,1-3H3,(H2,21,22,23);1H
• InChIKey: TUHJDPIESXSBEG-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.36
LogP ≤ 5	2.77
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111202381) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1)NCc1nncn1-c1ccccc1.I.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is TUHJDPIESXSBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2.HI/c1-21-20(22-12-15-9-10-17(27-2)18(11-15)28-3)23-13-19-25-24-14-26(19)16-7-5-4-6-8-16;/h4-11,14H,12-13H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 508.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111202381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).