1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide

C19H24FIN4O4 — CID 111265244

About 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide (PubChem CID 111265244) has the molecular formula C19H24FIN4O4 and a molecular weight of 518.33 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111265244
• Molecular Formula: C19H24FIN4O4
• Molecular Weight: 518.33 g/mol
• Exact Mass: 518.08
• IUPAC Name: 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1F)NCC(O)COc1ccc([N+](=O)[O-])cc1.I
• InChI: InChI=1S/C19H23FN4O4.HI/c1-2-21-19(22-11-14-5-3-4-6-18(14)20)23-12-16(25)13-28-17-9-7-15(8-10-17)24(26)27;/h3-10,16,25H,2,11-13H2,1H3,(H2,21,22,23);1H
• InChIKey: QOCAEJTWBONCMA-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 109.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.33
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide (CID 111265244) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC(O)COc1ccc([N+](=O)[O-])cc1.I.

What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide?

The InChIKey is QOCAEJTWBONCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4.HI/c1-2-21-19(22-11-14-5-3-4-6-18(14)20)23-12-16(25)13-28-17-9-7-15(8-10-17)24(26)27;/h3-10,16,25H,2,11-13H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide has a molecular weight of 518.33 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111265244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).