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

C₂₂H₄₁N₇O — CID 111518861

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine (PubChem CID 111518861) has the molecular formula C₂₂H₄₁N₇O and a molecular weight of 419.62 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine
• PubChem CID: 111518861
• Molecular Formula: C₂₂H₄₁N₇O
• Molecular Weight: 419.62 g/mol
• Exact Mass: 419.34
• IUPAC Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine
• SMILES: CCc1nncn1CCN/C(=N\CCCN1CCC(C)CC1)NC(C)C1CCCO1
• InChI: InChI=1S/C22H41N7O/c1-4-21-27-25-17-29(21)15-11-24-22(26-19(3)20-7-5-16-30-20)23-10-6-12-28-13-8-18(2)9-14-28/h17-20H,4-16H2,1-3H3,(H2,23,24,26)
• InChIKey: MYHSOOWHLXFCHT-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.62
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine?

The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine (CID 111518861) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine.

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

The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine is CCc1nncn1CCN/C(=N\CCCN1CCC(C)CC1)NC(C)C1CCCO1.

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

The InChIKey is MYHSOOWHLXFCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O/c1-4-21-27-25-17-29(21)15-11-24-22(26-19(3)20-7-5-16-30-20)23-10-6-12-28-13-8-18(2)9-14-28/h17-20H,4-16H2,1-3H3,(H2,23,24,26).

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 419.62 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111518861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111518861 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.