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

C21H21FN4O — CID 18693543

IUPAC2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/c1cc(C2(c3ccc(-c4ccccc4)c(F)c3)CC2)no1
InChIInChI=1S/C21H21FN4O/c1-26(2)20(23)24-19-13-18(25-27-19)21(10-11-21)15-8-9-16(17(22)12-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24)
InChIKeyFXWLHUNAQRJVGX-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.07
Rot. Bonds4

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

2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine (PubChem CID 18693543) 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)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
PubChem CID18693543
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/c1cc(C2(c3ccc(-c4ccccc4)c(F)c3)CC2)no1
InChIInChI=1S/C21H21FN4O/c1-26(2)20(23)24-19-13-18(25-27-19)21(10-11-21)15-8-9-16(17(22)12-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24)
InChIKeyFXWLHUNAQRJVGX-UHFFFAOYSA-N
XLogP4.07
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.07
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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Related Compounds

2-[5-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine
CID 18693828
2-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
CID 54468409
2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
CID 54508706
N'-[5-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-3-yl]piperidine-1-carboximidamide
CID 54407990
2-[5-[1-(3-fluoro-4-phenylphenyl)-2-methylprop-1-enyl]-1,2-oxazol-3-yl]-1,1-dimethylguanidine
CID 18693739
2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine
CID 70082515
2-(5-chloro-2-phenylphenyl)-1,1-dimethylguanidine
CID 67872322
(3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
CID 18693483
N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide
CID 70082133
N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2,6-dimethylmorpholine-4-carboximidamide
CID 87954185
2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine
CID 18693359
N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
CID 54542034

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
The IUPAC name of 2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine (CID 18693543) is 2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine is CN(C)/C(N)=N/c1cc(C2(c3ccc(-c4ccccc4)c(F)c3)CC2)no1.
What is the InChIKey of 2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
The InChIKey is FXWLHUNAQRJVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-26(2)20(23)24-19-13-18(25-27-19)21(10-11-21)15-8-9-16(17(22)12-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24).
What are the key properties of 2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine has a molecular weight of 364.42 g/mol, XLogP of 4.07, 4 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)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine is sourced from PubChem (CID 18693543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).