1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

C20H30FIN6O — CID 111699150

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111699150) has the molecular formula C20H30FIN6O and a molecular weight of 516.40 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111699150
• Molecular Formula: C20H30FIN6O
• Molecular Weight: 516.40 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NCC1(c2cccc(F)c2)CCOCC1.I
• InChI: InChI=1S/C20H29FN6O.HI/c1-3-18-26-25-15-27(18)10-9-23-19(22-2)24-14-20(7-11-28-12-8-20)16-5-4-6-17(21)13-16;/h4-6,13,15H,3,7-12,14H2,1-2H3,(H2,22,23,24);1H
• InChIKey: YIEUHCXEIPMHOO-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	2.51
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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111699150) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCC1(c2cccc(F)c2)CCOCC1.I.

What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is YIEUHCXEIPMHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O.HI/c1-3-18-26-25-15-27(18)10-9-23-19(22-2)24-14-20(7-11-28-12-8-20)16-5-4-6-17(21)13-16;/h4-6,13,15H,3,7-12,14H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 516.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111699150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).