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

C22H25FN4O — CID 18693391

IUPAC2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CC/N=C(\N)N(C)C)on1
InChIInChI=1S/C22H25FN4O/c1-15(21-14-18(28-26-21)11-12-25-22(24)27(2)3)17-9-10-19(20(23)13-17)16-7-5-4-6-8-16/h4-10,13-15H,11-12H2,1-3H3,(H2,24,25)
InChIKeyVXXGUVABUIGLFS-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.05
Rot. Bonds6

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

2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine (PubChem CID 18693391) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine
PubChem CID18693391
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CC/N=C(\N)N(C)C)on1
InChIInChI=1S/C22H25FN4O/c1-15(21-14-18(28-26-21)11-12-25-22(24)27(2)3)17-9-10-19(20(23)13-17)16-7-5-4-6-8-16/h4-10,13-15H,11-12H2,1-3H3,(H2,24,25)
InChIKeyVXXGUVABUIGLFS-UHFFFAOYSA-N
XLogP4.05
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.05
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-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine (CID 18693391) is 2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CC/N=C(\N)N(C)C)on1.
What is the InChIKey of 2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine?
The InChIKey is VXXGUVABUIGLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-15(21-14-18(28-26-21)11-12-25-22(24)27(2)3)17-9-10-19(20(23)13-17)16-7-5-4-6-8-16/h4-10,13-15H,11-12H2,1-3H3,(H2,24,25).
What are the key properties of 2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine?
2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine has a molecular weight of 380.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]ethyl]-1,1-dimethylguanidine is sourced from PubChem (CID 18693391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).