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

C20H21FN4O — CID 18693412

IUPAC2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N(C)C)no1
InChIInChI=1S/C20H21FN4O/c1-13(18-12-19(24-26-18)23-20(22)25(2)3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13H,1-3H3,(H2,22,23,24)
InChIKeyABASAIZSONRMOO-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.14
Rot. Bonds4

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

2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine (PubChem CID 18693412) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine
PubChem CID18693412
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N(C)C)no1
InChIInChI=1S/C20H21FN4O/c1-13(18-12-19(24-26-18)23-20(22)25(2)3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13H,1-3H3,(H2,22,23,24)
InChIKeyABASAIZSONRMOO-UHFFFAOYSA-N
XLogP4.14
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.14
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-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine?
The IUPAC name of 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine (CID 18693412) is 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N(C)C)no1.
What is the InChIKey of 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine?
The InChIKey is ABASAIZSONRMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-13(18-12-19(24-26-18)23-20(22)25(2)3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13H,1-3H3,(H2,22,23,24).
What are the key properties of 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine?
2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine has a molecular weight of 352.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine is sourced from PubChem (CID 18693412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).