1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C20H40IN7 — CID 111518004

About 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111518004) has the molecular formula C20H40IN7 and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111518004
• Molecular Formula: C20H40IN7
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.24
• IUPAC Name: 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCCCN/C(=N\CCCN1CCCCC1C)NCCn1cnnc1CC.I
• InChI: InChI=1S/C20H39N7.HI/c1-4-6-11-21-20(23-13-16-27-17-24-25-19(27)5-2)22-12-9-15-26-14-8-7-10-18(26)3;/h17-18H,4-16H2,1-3H3,(H2,21,22,23);1H
• InChIKey: PVDHMPJSZJWJFI-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	3.06
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-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111518004) is 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCCCN/C(=N\CCCN1CCCCC1C)NCCn1cnnc1CC.I.

What is the InChIKey of 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is PVDHMPJSZJWJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N7.HI/c1-4-6-11-21-20(23-13-16-27-17-24-25-19(27)5-2)22-12-9-15-26-14-8-7-10-18(26)3;/h17-18H,4-16H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 505.49 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111518004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).