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

C20H33IN6O2 — CID 111280424

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111280424) has the molecular formula C20H33IN6O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111280424
• Molecular Formula: C20H33IN6O2
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.17
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1OCCOC)NCCCn1nc(C)cc1C.I
• InChI: InChI=1S/C20H32N6O2.HI/c1-5-21-20(23-10-7-11-26-17(3)14-16(2)25-26)24-15-18-8-6-9-22-19(18)28-13-12-27-4;/h6,8-9,14H,5,7,10-13,15H2,1-4H3,(H2,21,23,24);1H
• InChIKey: MEAOKYVRBLLVLY-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	2.68
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111280424) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCCOC)NCCCn1nc(C)cc1C.I.

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

The InChIKey is MEAOKYVRBLLVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2.HI/c1-5-21-20(23-10-7-11-26-17(3)14-16(2)25-26)24-15-18-8-6-9-22-19(18)28-13-12-27-4;/h6,8-9,14H,5,7,10-13,15H2,1-4H3,(H2,21,23,24);1H.

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 516.43 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111280424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).