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

C21H29IN6O2 — CID 110051073

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

1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110051073) has the molecular formula C21H29IN6O2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 110051073
• Molecular Formula: C21H29IN6O2
• Molecular Weight: 524.41 g/mol
• Exact Mass: 524.14
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: COc1ccc(CCN/C(=N/CCCn2ccnn2)NCCc2ccco2)cc1.I
• InChI: InChI=1S/C21H28N6O2.HI/c1-28-19-7-5-18(6-8-19)9-12-23-21(24-13-10-20-4-2-17-29-20)22-11-3-15-27-16-14-25-26-27;/h2,4-8,14,16-17H,3,9-13,15H2,1H3,(H2,22,23,24);1H
• InChIKey: HKPWPZVDSWSHQE-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 89.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide (CID 110051073) is 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide is COc1ccc(CCN/C(=N/CCCn2ccnn2)NCCc2ccco2)cc1.I.

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

The InChIKey is HKPWPZVDSWSHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.HI/c1-28-19-7-5-18(6-8-19)9-12-23-21(24-13-10-20-4-2-17-29-20)22-11-3-15-27-16-14-25-26-27;/h2,4-8,14,16-17H,3,9-13,15H2,1H3,(H2,22,23,24);1H.

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

1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 524.41 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110051073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).