2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C21H37IN6O — CID 109404352

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 109404352) has the molecular formula C21H37IN6O and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109404352
• Molecular Formula: C21H37IN6O
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(CC)nn(C)c1CC)NCc1cc(C(CC)CC)no1.I
• InChI: InChI=1S/C21H36N6O.HI/c1-7-15(8-2)19-12-16(28-26-19)13-23-21(22-11-5)24-14-17-18(9-3)25-27(6)20(17)10-4;/h12,15H,7-11,13-14H2,1-6H3,(H2,22,23,24);1H
• InChIKey: UCDSJIRXHGFPDG-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 80.27 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	516.47
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 109404352) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NCc1cc(C(CC)CC)no1.I.

What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is UCDSJIRXHGFPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O.HI/c1-7-15(8-2)19-12-16(28-26-19)13-23-21(22-11-5)24-14-17-18(9-3)25-27(6)20(17)10-4;/h12,15H,7-11,13-14H2,1-6H3,(H2,22,23,24);1H.

What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109404352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).