2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C17H21BrFIN4 — CID 111193947

About 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111193947) has the molecular formula C17H21BrFIN4 and a molecular weight of 507.19 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111193947
• Molecular Formula: C17H21BrFIN4
• Molecular Weight: 507.19 g/mol
• Exact Mass: 506.00
• IUPAC Name: 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(F)cc(Br)c1)NCCc1ccccn1.I
• InChI: InChI=1S/C17H20BrFN4.HI/c1-2-20-17(22-8-6-16-5-3-4-7-21-16)23-12-13-9-14(18)11-15(19)10-13;/h3-5,7,9-11H,2,6,8,12H2,1H3,(H2,20,22,23);1H
• InChIKey: JFJWPESZDKMIPE-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.19
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111193947) is 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)cc(Br)c1)NCCc1ccccn1.I.

What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is JFJWPESZDKMIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4.HI/c1-2-20-17(22-8-6-16-5-3-4-7-21-16)23-12-13-9-14(18)11-15(19)10-13;/h3-5,7,9-11H,2,6,8,12H2,1H3,(H2,20,22,23);1H.

What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 507.19 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111193947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).