2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H29BrFIN4O2 — CID 111658655

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111658655) has the molecular formula C18H29BrFIN4O2 and a molecular weight of 559.26 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111658655
• Molecular Formula: C18H29BrFIN4O2
• Molecular Weight: 559.26 g/mol
• Exact Mass: 558.05
• IUPAC Name: 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(Br)ccc1F)NCC(C)(O)CN1CCOCC1.I
• InChI: InChI=1S/C18H28BrFN4O2.HI/c1-3-21-17(22-11-14-10-15(19)4-5-16(14)20)23-12-18(2,25)13-24-6-8-26-9-7-24;/h4-5,10,25H,3,6-9,11-13H2,1-2H3,(H2,21,22,23);1H
• InChIKey: ZWJJDXGDADOKJZ-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.26
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111658655) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)ccc1F)NCC(C)(O)CN1CCOCC1.I.

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

The InChIKey is ZWJJDXGDADOKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrFN4O2.HI/c1-3-21-17(22-11-14-10-15(19)4-5-16(14)20)23-12-18(2,25)13-24-6-8-26-9-7-24;/h4-5,10,25H,3,6-9,11-13H2,1-2H3,(H2,21,22,23);1H.

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

2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 559.26 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111658655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).