1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C22H33IN4O2 — CID 109411054

About 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 109411054) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 109411054
• Molecular Formula: C22H33IN4O2
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.16
• IUPAC Name: 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CO)c1ccccc1)NCCCCn1c(C)cccc1=O.I
• InChI: InChI=1S/C22H32N4O2.HI/c1-3-23-22(25-16-20(17-27)19-11-5-4-6-12-19)24-14-7-8-15-26-18(2)10-9-13-21(26)28;/h4-6,9-13,20,27H,3,7-8,14-17H2,1-2H3,(H2,23,24,25);1H
• InChIKey: RWSLVAATCJRPJN-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 78.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
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-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 109411054) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCCCn1c(C)cccc1=O.I.

What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The InChIKey is RWSLVAATCJRPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-3-23-22(25-16-20(17-27)19-11-5-4-6-12-19)24-14-7-8-15-26-18(2)10-9-13-21(26)28;/h4-6,9-13,20,27H,3,7-8,14-17H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109411054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).