1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C21H28IN5O2 — CID 111399258

About 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111399258) has the molecular formula C21H28IN5O2 and a molecular weight of 509.39 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111399258
• Molecular Formula: C21H28IN5O2
• Molecular Weight: 509.39 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCc1ccco1)NCCc1ccc(-n2cccn2)cc1.I
• InChI: InChI=1S/C21H27N5O2.HI/c1-22-21(23-11-4-15-27-17-20-5-2-16-28-20)24-13-10-18-6-8-19(9-7-18)26-14-3-12-25-26;/h2-3,5-9,12,14,16H,4,10-11,13,15,17H2,1H3,(H2,22,23,24);1H
• InChIKey: ZCLCWMKGSFVTJV-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 76.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111399258) is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCCc1ccc(-n2cccn2)cc1.I.

What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is ZCLCWMKGSFVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.HI/c1-22-21(23-11-4-15-27-17-20-5-2-16-28-20)24-13-10-18-6-8-19(9-7-18)26-14-3-12-25-26;/h2-3,5-9,12,14,16H,4,10-11,13,15,17H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 509.39 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111399258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).