3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H34IN7O2 — CID 111515462

About 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111515462) has the molecular formula C20H34IN7O2 and a molecular weight of 531.44 g/mol. Its IUPAC name is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111515462
• Molecular Formula: C20H34IN7O2
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.18
• IUPAC Name: 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\CCCN1CCOCC1)N(C)Cc1ccco1.I
• InChI: InChI=1S/C20H33N7O2.HI/c1-3-19-24-23-17-27(19)10-8-22-20(25(2)16-18-6-4-13-29-18)21-7-5-9-26-11-14-28-15-12-26;/h4,6,13,17H,3,5,7-12,14-16H2,1-2H3,(H,21,22);1H
• InChIKey: HXOPLPDGKBPRCY-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 83.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111515462) is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CCCN1CCOCC1)N(C)Cc1ccco1.I.

What is the InChIKey of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is HXOPLPDGKBPRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O2.HI/c1-3-19-24-23-17-27(19)10-8-22-20(25(2)16-18-6-4-13-29-18)21-7-5-9-26-11-14-28-15-12-26;/h4,6,13,17H,3,5,7-12,14-16H2,1-2H3,(H,21,22);1H.

What are the key properties of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111515462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).