2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C19H25BrFIN4 — CID 111604024

About 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111604024) has the molecular formula C19H25BrFIN4 and a molecular weight of 535.24 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111604024
• Molecular Formula: C19H25BrFIN4
• Molecular Weight: 535.24 g/mol
• Exact Mass: 534.03
• IUPAC Name: 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1ccc(Br)cc1F)NCCc1ccccn1.I
• InChI: InChI=1S/C19H24BrFN4.HI/c1-2-22-19(25-13-10-17-7-3-4-11-23-17)24-12-5-6-15-8-9-16(20)14-18(15)21;/h3-4,7-9,11,14H,2,5-6,10,12-13H2,1H3,(H2,22,24,25);1H
• InChIKey: JTEHOLGRMQQBAL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.24
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111604024) is 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1ccc(Br)cc1F)NCCc1ccccn1.I.

What is the InChIKey of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is JTEHOLGRMQQBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN4.HI/c1-2-22-19(25-13-10-17-7-3-4-11-23-17)24-12-5-6-15-8-9-16(20)14-18(15)21;/h3-4,7-9,11,14H,2,5-6,10,12-13H2,1H3,(H2,22,24,25);1H.

What are the key properties of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 535.24 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111604024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).