1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C21H27IN6O — CID 111282236

About 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111282236) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111282236
• Molecular Formula: C21H27IN6O
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.13
• IUPAC Name: 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(-n2ccnc2C)nc1)N(C)Cc1ccccc1OC.I
• InChI: InChI=1S/C21H26N6O.HI/c1-16-23-11-12-27(16)20-10-9-17(13-24-20)14-25-21(22-2)26(3)15-18-7-5-6-8-19(18)28-4;/h5-13H,14-15H2,1-4H3,(H,22,25);1H
• InChIKey: SQSZIMUSFWDNLI-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
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-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111282236) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(-n2ccnc2C)nc1)N(C)Cc1ccccc1OC.I.

What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is SQSZIMUSFWDNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-16-23-11-12-27(16)20-10-9-17(13-24-20)14-25-21(22-2)26(3)15-18-7-5-6-8-19(18)28-4;/h5-13H,14-15H2,1-4H3,(H,22,25);1H.

What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111282236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).