2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine

C21H21FN4O — CID 18693329

IUPAC2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine
SMILESC=C(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N(C)C)on1
InChIInChI=1S/C21H21FN4O/c1-14(20-12-17(27-25-20)13-24-21(23)26(2)3)16-9-10-18(19(22)11-16)15-7-5-4-6-8-15/h4-12H,1,13H2,2-3H3,(H2,23,24)
InChIKeyBQFDCFGPTQJFBY-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.92
Rot. Bonds5

About 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine

2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine (PubChem CID 18693329) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine
PubChem CID18693329
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine
SMILESC=C(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N(C)C)on1
InChIInChI=1S/C21H21FN4O/c1-14(20-12-17(27-25-20)13-24-21(23)26(2)3)16-9-10-18(19(22)11-16)15-7-5-4-6-8-15/h4-12H,1,13H2,2-3H3,(H2,23,24)
InChIKeyBQFDCFGPTQJFBY-UHFFFAOYSA-N
XLogP3.92
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine (CID 18693329) is 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine is C=C(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)N(C)C)on1.
What is the InChIKey of 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine?
The InChIKey is BQFDCFGPTQJFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-14(20-12-17(27-25-20)13-24-21(23)26(2)3)16-9-10-18(19(22)11-16)15-7-5-4-6-8-15/h4-12H,1,13H2,2-3H3,(H2,23,24).
What are the key properties of 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine?
2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine has a molecular weight of 364.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethenyl]-1,2-oxazol-5-yl]methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 18693329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).