1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H27IN4O3 — CID 111353621

About 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111353621) has the molecular formula C22H27IN4O3 and a molecular weight of 522.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111353621
• Molecular Formula: C22H27IN4O3
• Molecular Weight: 522.39 g/mol
• Exact Mass: 522.11
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)NCCc1ccco1.I
• InChI: InChI=1S/C22H26N4O3.HI/c1-3-23-22(24-12-11-18-8-5-13-28-18)26-16-17-9-10-21(25-15-17)29-20-7-4-6-19(14-20)27-2;/h4-10,13-15H,3,11-12,16H2,1-2H3,(H2,23,24,26);1H
• InChIKey: HWXZDAASVVBSID-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111353621) is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)NCCc1ccco1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is HWXZDAASVVBSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.HI/c1-3-23-22(24-12-11-18-8-5-13-28-18)26-16-17-9-10-21(25-15-17)29-20-7-4-6-19(14-20)27-2;/h4-10,13-15H,3,11-12,16H2,1-2H3,(H2,23,24,26);1H.

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 522.39 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111353621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).