1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C25H34IN5O2 — CID 111852125

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

1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111852125) has the molecular formula C25H34IN5O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111852125
• Molecular Formula: C25H34IN5O2
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.18
• IUPAC Name: 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCOCCOCc1cccc(CN/C(=N\C)NCc2ccccc2Cn2cccn2)c1.I
• InChI: InChI=1S/C25H33N5O2.HI/c1-3-31-14-15-32-20-22-9-6-8-21(16-22)17-27-25(26-2)28-18-23-10-4-5-11-24(23)19-30-13-7-12-29-30;/h4-13,16H,3,14-15,17-20H2,1-2H3,(H2,26,27,28);1H
• InChIKey: SVLOQIJRKNQFFJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	3.97
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-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111852125) is 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCOCCOCc1cccc(CN/C(=N\C)NCc2ccccc2Cn2cccn2)c1.I.

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

The InChIKey is SVLOQIJRKNQFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.HI/c1-3-31-14-15-32-20-22-9-6-8-21(16-22)17-27-25(26-2)28-18-23-10-4-5-11-24(23)19-30-13-7-12-29-30;/h4-13,16H,3,14-15,17-20H2,1-2H3,(H2,26,27,28);1H.

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

1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111852125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).