1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H28IN7 — CID 111851593

About 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111851593) has the molecular formula C23H28IN7 and a molecular weight of 529.43 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111851593
• Molecular Formula: C23H28IN7
• Molecular Weight: 529.43 g/mol
• Exact Mass: 529.15
• IUPAC Name: 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1cnc2ccccc21)NCc1ccccc1Cn1cccn1.I
• InChI: InChI=1S/C23H27N7.HI/c1-24-23(25-12-6-14-29-18-27-21-10-4-5-11-22(21)29)26-16-19-8-2-3-9-20(19)17-30-15-7-13-28-30;/h2-5,7-11,13,15,18H,6,12,14,16-17H2,1H3,(H2,24,25,26);1H
• InChIKey: CFDJBWDMWAAZEH-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111851593) is 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCCn1cnc2ccccc21)NCc1ccccc1Cn1cccn1.I.

What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is CFDJBWDMWAAZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7.HI/c1-24-23(25-12-6-14-29-18-27-21-10-4-5-11-22(21)29)26-16-19-8-2-3-9-20(19)17-30-15-7-13-28-30;/h2-5,7-11,13,15,18H,6,12,14,16-17H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 529.43 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111851593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).