2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C24H33IN6O2 — CID 111953194

About 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111953194) has the molecular formula C24H33IN6O2 and a molecular weight of 564.47 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111953194
• Molecular Formula: C24H33IN6O2
• Molecular Weight: 564.47 g/mol
• Exact Mass: 564.17
• IUPAC Name: 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCCOc1ccc(Oc2ncccc2CN/C(=N/C)NCc2c(C)nn(C)c2C)cc1.I
• InChI: InChI=1S/C24H32N6O2.HI/c1-6-14-31-20-9-11-21(12-10-20)32-23-19(8-7-13-26-23)15-27-24(25-4)28-16-22-17(2)29-30(5)18(22)3;/h7-13H,6,14-16H2,1-5H3,(H2,25,27,28);1H
• InChIKey: ZNUJSXBXOWSOOR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111953194) is 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCCOc1ccc(Oc2ncccc2CN/C(=N/C)NCc2c(C)nn(C)c2C)cc1.I.

What is the InChIKey of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is ZNUJSXBXOWSOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2.HI/c1-6-14-31-20-9-11-21(12-10-20)32-23-19(8-7-13-26-23)15-27-24(25-4)28-16-22-17(2)29-30(5)18(22)3;/h7-13H,6,14-16H2,1-5H3,(H2,25,27,28);1H.

What are the key properties of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111953194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).