1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C22H32FIN4O — CID 111624903

About 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111624903) has the molecular formula C22H32FIN4O and a molecular weight of 514.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 111624903
• Molecular Formula: C22H32FIN4O
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.16
• IUPAC Name: 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCCCn1ccccc1=O.I
• InChI: InChI=1S/C22H31FN4O.HI/c1-4-24-21(25-13-6-8-15-27-14-7-5-12-20(27)28)26-17-22(2,3)18-10-9-11-19(23)16-18;/h5,7,9-12,14,16H,4,6,8,13,15,17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: FIBVDCPLHSEICY-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 58.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
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-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111624903) is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCCCn1ccccc1=O.I.

What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The InChIKey is FIBVDCPLHSEICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O.HI/c1-4-24-21(25-13-6-8-15-27-14-7-5-12-20(27)28)26-17-22(2,3)18-10-9-11-19(23)16-18;/h5,7,9-12,14,16H,4,6,8,13,15,17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 514.43 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111624903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).