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

C19H32IN7O2 — CID 110051819

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

1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110051819) has the molecular formula C19H32IN7O2 and a molecular weight of 517.42 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 110051819
• Molecular Formula: C19H32IN7O2
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N\CCCn2ccnn2)NCCCN2CCOCC2)c1
• InChI: InChI=1S/C19H31N7O2.HI/c1-4-18(28-15-1)5-8-22-19(21-7-3-11-26-12-9-23-24-26)20-6-2-10-25-13-16-27-17-14-25;/h1,4,9,12,15H,2-3,5-8,10-11,13-14,16-17H2,(H2,20,21,22);1H
• InChIKey: HZKCWXMFGZDUGQ-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 92.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
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 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide (CID 110051819) is 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide is I.c1coc(CCN/C(=N\CCCn2ccnn2)NCCCN2CCOCC2)c1.

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

The InChIKey is HZKCWXMFGZDUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O2.HI/c1-4-18(28-15-1)5-8-22-19(21-7-3-11-26-12-9-23-24-26)20-6-2-10-25-13-16-27-17-14-25;/h1,4,9,12,15H,2-3,5-8,10-11,13-14,16-17H2,(H2,20,21,22);1H.

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

1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 517.42 g/mol, XLogP of 1.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110051819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).