1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H36IN7 — CID 111320201

About 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111320201) has the molecular formula C22H36IN7 and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111320201
• Molecular Formula: C22H36IN7
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.21
• IUPAC Name: 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCC(C)(C)N1CCCCC1.I
• InChI: InChI=1S/C22H35N7.HI/c1-4-24-21(26-16-22(2,3)28-11-6-5-7-12-28)25-14-19-9-8-10-20(13-19)15-29-18-23-17-27-29;/h8-10,13,17-18H,4-7,11-12,14-16H2,1-3H3,(H2,24,25,26);1H
• InChIKey: RQZPZIAGZQYCJF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
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-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111320201) is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCC(C)(C)N1CCCCC1.I.

What is the InChIKey of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is RQZPZIAGZQYCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7.HI/c1-4-24-21(26-16-22(2,3)28-11-6-5-7-12-28)25-14-19-9-8-10-20(13-19)15-29-18-23-17-27-29;/h8-10,13,17-18H,4-7,11-12,14-16H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111320201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).