1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C22H36IN5O — CID 111402856

About 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111402856) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111402856
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOC(C)c1ccccc1)NCCc1c(C)nn(C)c1C.I
• InChI: InChI=1S/C22H35N5O.HI/c1-6-23-22(25-15-13-21-17(2)26-27(5)18(21)3)24-14-10-16-28-19(4)20-11-8-7-9-12-20;/h7-9,11-12,19H,6,10,13-16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: UNTKEIMHFYGMFP-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111402856) is 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOC(C)c1ccccc1)NCCc1c(C)nn(C)c1C.I.

What is the InChIKey of 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The InChIKey is UNTKEIMHFYGMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-6-23-22(25-15-13-21-17(2)26-27(5)18(21)3)24-14-10-16-28-19(4)20-11-8-7-9-12-20;/h7-9,11-12,19H,6,10,13-16H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111402856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).