3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea

C16H20FN3O2 — CID 24712254

IUPAC3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(CC1CC(c2cccc(F)c2)=NO1)C(=O)NCC
InChIInChI=1S/C16H20FN3O2/c1-3-8-20(16(21)18-4-2)11-14-10-15(19-22-14)12-6-5-7-13(17)9-12/h3,5-7,9,14H,1,4,8,10-11H2,2H3,(H,18,21)
InChIKeyWNAOTBCLZPYMIR-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.54
Rot. Bonds6

About 3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea

3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea (PubChem CID 24712254) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
PubChem CID24712254
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(CC1CC(c2cccc(F)c2)=NO1)C(=O)NCC
InChIInChI=1S/C16H20FN3O2/c1-3-8-20(16(21)18-4-2)11-14-10-15(19-22-14)12-6-5-7-13(17)9-12/h3,5-7,9,14H,1,4,8,10-11H2,2H3,(H,18,21)
InChIKeyWNAOTBCLZPYMIR-UHFFFAOYSA-N
XLogP2.54
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea?
The IUPAC name of 3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea (CID 24712254) is 3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea is C=CCN(CC1CC(c2cccc(F)c2)=NO1)C(=O)NCC.
What is the InChIKey of 3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea?
The InChIKey is WNAOTBCLZPYMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-3-8-20(16(21)18-4-2)11-14-10-15(19-22-14)12-6-5-7-13(17)9-12/h3,5-7,9,14H,1,4,8,10-11H2,2H3,(H,18,21).
What are the key properties of 3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea?
3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea has a molecular weight of 305.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 24712254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).