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

C23H34FIN4O — CID 111625741

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

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111625741) has the molecular formula C23H34FIN4O and a molecular weight of 528.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 111625741
• Molecular Formula: C23H34FIN4O
• Molecular Weight: 528.45 g/mol
• Exact Mass: 528.18
• IUPAC Name: 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCCCn1c(C)cccc1=O.I
• InChI: InChI=1S/C23H33FN4O.HI/c1-5-25-22(27-17-23(3,4)19-11-9-12-20(24)16-19)26-14-6-7-15-28-18(2)10-8-13-21(28)29;/h8-13,16H,5-7,14-15,17H2,1-4H3,(H2,25,26,27);1H
• InChIKey: XONLEVVAQAZHSF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 58.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	4.23
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-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111625741) is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCCCn1c(C)cccc1=O.I.

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

The InChIKey is XONLEVVAQAZHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O.HI/c1-5-25-22(27-17-23(3,4)19-11-9-12-20(24)16-19)26-14-6-7-15-28-18(2)10-8-13-21(28)29;/h8-13,16H,5-7,14-15,17H2,1-4H3,(H2,25,26,27);1H.

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

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 528.45 g/mol, XLogP of 4.23, 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-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111625741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).