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

C21H26IN7O2 — CID 111840422

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

1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111840422) has the molecular formula C21H26IN7O2 and a molecular weight of 535.39 g/mol. Its IUPAC name is 1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111840422
• Molecular Formula: C21H26IN7O2
• Molecular Weight: 535.39 g/mol
• Exact Mass: 535.12
• IUPAC Name: 1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1nc(-c2ccco2)n[nH]1.I
• InChI: InChI=1S/C21H25N7O2.HI/c1-2-22-21(24-14-18-25-20(27-26-18)17-5-4-12-30-17)23-13-15-7-9-16(10-8-15)28-11-3-6-19(28)29;/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H2,22,23,24)(H,25,26,27);1H
• InChIKey: KFBBKQDWFPMSHR-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 111.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
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-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111840422) is 1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1nc(-c2ccco2)n[nH]1.I.

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

The InChIKey is KFBBKQDWFPMSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2.HI/c1-2-22-21(24-14-18-25-20(27-26-18)17-5-4-12-30-17)23-13-15-7-9-16(10-8-15)28-11-3-6-19(28)29;/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H2,22,23,24)(H,25,26,27);1H.

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

1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 535.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111840422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).