1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C19H32IN7O — CID 111839628

About 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111839628) has the molecular formula C19H32IN7O and a molecular weight of 501.42 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111839628
• Molecular Formula: C19H32IN7O
• Molecular Weight: 501.42 g/mol
• Exact Mass: 501.17
• IUPAC Name: 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NCCCN1CCC(C)CC1.I
• InChI: InChI=1S/C19H31N7O.HI/c1-3-20-19(21-9-5-10-26-11-7-15(2)8-12-26)22-14-17-23-18(25-24-17)16-6-4-13-27-16;/h4,6,13,15H,3,5,7-12,14H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H
• InChIKey: OQLPJDWBTONTPE-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 94.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
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-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111839628) is 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NCCCN1CCC(C)CC1.I.

What is the InChIKey of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is OQLPJDWBTONTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O.HI/c1-3-20-19(21-9-5-10-26-11-7-15(2)8-12-26)22-14-17-23-18(25-24-17)16-6-4-13-27-16;/h4,6,13,15H,3,5,7-12,14H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H.

What are the key properties of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 501.42 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111839628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).