1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide

C22H36IN5O2 — CID 111655959

About 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (PubChem CID 111655959) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
• PubChem CID: 111655959
• Molecular Formula: C22H36IN5O2
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.19
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCCCOCCc1ccccc1.I
• InChI: InChI=1S/C22H35N5O2.HI/c1-4-23-21(25-18-22(2,28)20-16-26-27(3)17-20)24-13-8-9-14-29-15-12-19-10-6-5-7-11-19;/h5-7,10-11,16-17,28H,4,8-9,12-15,18H2,1-3H3,(H2,23,24,25);1H
• InChIKey: SXMNOGMPSFCWPQ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 83.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
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-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (CID 111655959) is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCCCOCCc1ccccc1.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?

The InChIKey is SXMNOGMPSFCWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-4-23-21(25-18-22(2,28)20-16-26-27(3)17-20)24-13-8-9-14-29-15-12-19-10-6-5-7-11-19;/h5-7,10-11,16-17,28H,4,8-9,12-15,18H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.84, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111655959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).