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

C21H27IN6O — CID 111004754

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

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111004754) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
• PubChem CID: 111004754
• Molecular Formula: C21H27IN6O
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.13
• IUPAC Name: 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCOc1ccccc1)NCc1ccc(-n2nc(C)cc2C)nc1.I
• InChI: InChI=1S/C21H26N6O.HI/c1-16-13-17(2)27(26-16)20-10-9-18(14-24-20)15-25-21(22-3)23-11-12-28-19-7-5-4-6-8-19;/h4-10,13-14H,11-12,15H2,1-3H3,(H2,22,23,25);1H
• InChIKey: NGQALRHXHGFIPJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	3.25
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-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111004754) is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)NCc1ccc(-n2nc(C)cc2C)nc1.I.

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

The InChIKey is NGQALRHXHGFIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-16-13-17(2)27(26-16)20-10-9-18(14-24-20)15-25-21(22-3)23-11-12-28-19-7-5-4-6-8-19;/h4-10,13-14H,11-12,15H2,1-3H3,(H2,22,23,25);1H.

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

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111004754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).