2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

C22H31IN6O2 — CID 111399790

About 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111399790) has the molecular formula C22H31IN6O2 and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111399790
• Molecular Formula: C22H31IN6O2
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.16
• IUPAC Name: 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCCCOCc1ccco1.I
• InChI: InChI=1S/C22H30N6O2.HI/c1-4-23-22(24-10-6-11-29-16-20-7-5-12-30-20)26-15-19-8-9-21(25-14-19)28-18(3)13-17(2)27-28;/h5,7-9,12-14H,4,6,10-11,15-16H2,1-3H3,(H2,23,24,26);1H
• InChIKey: FSJXZYGYPRAQTM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 89.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	3.76
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 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111399790) is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCCCOCc1ccco1.I.

What is the InChIKey of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is FSJXZYGYPRAQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.HI/c1-4-23-22(24-10-6-11-29-16-20-7-5-12-30-20)26-15-19-8-9-21(25-14-19)28-18(3)13-17(2)27-28;/h5,7-9,12-14H,4,6,10-11,15-16H2,1-3H3,(H2,23,24,26);1H.

What are the key properties of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111399790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).