1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C18H25BrFIN4O — CID 111592344

About 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111592344) has the molecular formula C18H25BrFIN4O and a molecular weight of 539.23 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111592344
• Molecular Formula: C18H25BrFIN4O
• Molecular Weight: 539.23 g/mol
• Exact Mass: 538.02
• IUPAC Name: 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(F)c(Br)c1)NCc1ncc(C(C)(C)C)o1.I
• InChI: InChI=1S/C18H24BrFN4O.HI/c1-18(2,3)15-10-23-16(25-15)11-24-17(21-4)22-8-7-12-5-6-14(20)13(19)9-12;/h5-6,9-10H,7-8,11H2,1-4H3,(H2,21,22,24);1H
• InChIKey: PCDFQPBEDWQYIO-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.23
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111592344) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(F)c(Br)c1)NCc1ncc(C(C)(C)C)o1.I.

What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is PCDFQPBEDWQYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFN4O.HI/c1-18(2,3)15-10-23-16(25-15)11-24-17(21-4)22-8-7-12-5-6-14(20)13(19)9-12;/h5-6,9-10H,7-8,11H2,1-4H3,(H2,21,22,24);1H.

What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?

1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 539.23 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111592344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).