1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C22H39IN4O — CID 109410736

About 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 109410736) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 109410736
• Molecular Formula: C22H39IN4O
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CO)c1ccccc1)NCCCCN1CCCCC1C.I
• InChI: InChI=1S/C22H38N4O.HI/c1-3-23-22(25-17-21(18-27)20-12-5-4-6-13-20)24-14-8-10-16-26-15-9-7-11-19(26)2;/h4-6,12-13,19,21,27H,3,7-11,14-18H2,1-2H3,(H2,23,24,25);1H
• InChIKey: AKIIXYGBOAVFRD-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 109410736) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCCCN1CCCCC1C.I.

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

The InChIKey is AKIIXYGBOAVFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-3-23-22(25-17-21(18-27)20-12-5-4-6-13-20)24-14-8-10-16-26-15-9-7-11-19(26)2;/h4-6,12-13,19,21,27H,3,7-11,14-18H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109410736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).