2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

C18H24BrFIN3O2 — CID 111664322

About 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111664322) has the molecular formula C18H24BrFIN3O2 and a molecular weight of 540.22 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111664322
• Molecular Formula: C18H24BrFIN3O2
• Molecular Weight: 540.22 g/mol
• Exact Mass: 539.01
• IUPAC Name: 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Br)c(F)c1)NCC(C)(O)c1ccc(C)o1.I
• InChI: InChI=1S/C18H23BrFN3O2.HI/c1-4-21-17(22-10-13-6-7-14(19)15(20)9-13)23-11-18(3,24)16-8-5-12(2)25-16;/h5-9,24H,4,10-11H2,1-3H3,(H2,21,22,23);1H
• InChIKey: HWTCIETUJHHXSY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 69.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.22
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (CID 111664322) is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)c(F)c1)NCC(C)(O)c1ccc(C)o1.I.

What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is HWTCIETUJHHXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFN3O2.HI/c1-4-21-17(22-10-13-6-7-14(19)15(20)9-13)23-11-18(3,24)16-8-5-12(2)25-16;/h5-9,24H,4,10-11H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 540.22 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111664322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).