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

C23H31IN6O — CID 111274204

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

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111274204) has the molecular formula C23H31IN6O and a molecular weight of 534.45 g/mol. Its IUPAC name is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
• PubChem CID: 111274204
• Molecular Formula: C23H31IN6O
• Molecular Weight: 534.45 g/mol
• Exact Mass: 534.16
• IUPAC Name: 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)N(C)CCOc1ccccc1.I
• InChI: InChI=1S/C23H30N6O.HI/c1-5-24-23(28(4)13-14-30-21-9-7-6-8-10-21)26-17-20-11-12-22(25-16-20)29-19(3)15-18(2)27-29;/h6-12,15-16H,5,13-14,17H2,1-4H3,(H,24,26);1H
• InChIKey: JWEKCJHFUUIYCH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111274204) is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)N(C)CCOc1ccccc1.I.

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

The InChIKey is JWEKCJHFUUIYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O.HI/c1-5-24-23(28(4)13-14-30-21-9-7-6-8-10-21)26-17-20-11-12-22(25-16-20)29-19(3)15-18(2)27-29;/h6-12,15-16H,5,13-14,17H2,1-4H3,(H,24,26);1H.

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

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 534.45 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 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]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111274204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).