1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C18H24BrFIN3O2 — CID 111672087

About 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111672087) has the molecular formula C18H24BrFIN3O2 and a molecular weight of 540.22 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111672087
• Molecular Formula: C18H24BrFIN3O2
• Molecular Weight: 540.22 g/mol
• Exact Mass: 539.01
• IUPAC Name: 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCCc1ccc(F)c(Br)c1.I
• InChI: InChI=1S/C18H23BrFN3O2.HI/c1-3-21-17(23-12-18(2,24)16-5-4-10-25-16)22-9-8-13-6-7-15(20)14(19)11-13;/h4-7,10-11,24H,3,8-9,12H2,1-2H3,(H2,21,22,23);1H
• InChIKey: MSZNXFBUYUJXMC-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 69.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.22
LogP ≤ 5	3.80
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 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111672087) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCc1ccc(F)c(Br)c1.I.

What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is MSZNXFBUYUJXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFN3O2.HI/c1-3-21-17(23-12-18(2,24)16-5-4-10-25-16)22-9-8-13-6-7-15(20)14(19)11-13;/h4-7,10-11,24H,3,8-9,12H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 540.22 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111672087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).