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

C21H23FN4O — CID 54508706

IUPAC2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
SMILESCN(C)C(N)=Nc1cc(C(C)(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C21H23FN4O/c1-21(2,18-13-19(27-25-18)24-20(23)26(3)4)15-10-11-16(17(22)12-15)14-8-6-5-7-9-14/h5-13H,1-4H3,(H2,23,24)
InChIKeyYHOOBCSMTHXKJU-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.31
Rot. Bonds4

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

2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine (PubChem CID 54508706) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
PubChem CID54508706
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
SMILESCN(C)C(N)=Nc1cc(C(C)(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C21H23FN4O/c1-21(2,18-13-19(27-25-18)24-20(23)26(3)4)15-10-11-16(17(22)12-15)14-8-6-5-7-9-14/h5-13H,1-4H3,(H2,23,24)
InChIKeyYHOOBCSMTHXKJU-UHFFFAOYSA-N
XLogP4.31
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.31
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-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
The IUPAC name of 2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine (CID 54508706) is 2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine is CN(C)C(N)=Nc1cc(C(C)(C)c2ccc(-c3ccccc3)c(F)c2)no1.
What is the InChIKey of 2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
The InChIKey is YHOOBCSMTHXKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-21(2,18-13-19(27-25-18)24-20(23)26(3)4)15-10-11-16(17(22)12-15)14-8-6-5-7-9-14/h5-13H,1-4H3,(H2,23,24).
What are the key properties of 2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine has a molecular weight of 366.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine is sourced from PubChem (CID 54508706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).