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

C23H37IN6 — CID 111850923

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

1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111850923) has the molecular formula C23H37IN6 and a molecular weight of 524.50 g/mol. Its IUPAC name is 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111850923
• Molecular Formula: C23H37IN6
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C)C1CCCCC1)NCc1ccccc1Cn1cccn1.I
• InChI: InChI=1S/C23H36N6.HI/c1-24-23(25-14-8-16-28(2)22-12-4-3-5-13-22)26-18-20-10-6-7-11-21(20)19-29-17-9-15-27-29;/h6-7,9-11,15,17,22H,3-5,8,12-14,16,18-19H2,1-2H3,(H2,24,25,26);1H
• InChIKey: SIUWXAHOWZJOJY-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111850923) is 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)C1CCCCC1)NCc1ccccc1Cn1cccn1.I.

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

The InChIKey is SIUWXAHOWZJOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6.HI/c1-24-23(25-14-8-16-28(2)22-12-4-3-5-13-22)26-18-20-10-6-7-11-21(20)19-29-17-9-15-27-29;/h6-7,9-11,15,17,22H,3-5,8,12-14,16,18-19H2,1-2H3,(H2,24,25,26);1H.

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

1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 524.50 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111850923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).