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

C21H35IN6O — CID 111970813

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

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111970813) has the molecular formula C21H35IN6O and a molecular weight of 514.46 g/mol. Its IUPAC name is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111970813
• Molecular Formula: C21H35IN6O
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCCOCCC(C)C.I
• InChI: InChI=1S/C21H34N6O.HI/c1-6-22-21(23-10-12-28-11-9-16(2)3)25-15-19-7-8-20(24-14-19)27-18(5)13-17(4)26-27;/h7-8,13-14,16H,6,9-12,15H2,1-5H3,(H2,22,23,25);1H
• InChIKey: IOTNGOLEQPTPEH-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 76.36 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	514.46
LogP ≤ 5	3.62
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 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111970813) is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

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

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

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

The InChIKey is IOTNGOLEQPTPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O.HI/c1-6-22-21(23-10-12-28-11-9-16(2)3)25-15-19-7-8-20(24-14-19)27-18(5)13-17(4)26-27;/h7-8,13-14,16H,6,9-12,15H2,1-5H3,(H2,22,23,25);1H.

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

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 514.46 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111970813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).