1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea

C17H25FN2O2 — CID 74234341

IUPAC1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea
SMILESCCN(C(=O)Nc1ccc(F)cc1C)C1CCOC(C)(C)C1
InChIInChI=1S/C17H25FN2O2/c1-5-20(14-8-9-22-17(3,4)11-14)16(21)19-15-7-6-13(18)10-12(15)2/h6-7,10,14H,5,8-9,11H2,1-4H3,(H,19,21)
InChIKeyXBLPCERPSHVVHW-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.95
Rot. Bonds3

About 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea

1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea (PubChem CID 74234341) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea
PubChem CID74234341
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea
SMILESCCN(C(=O)Nc1ccc(F)cc1C)C1CCOC(C)(C)C1
InChIInChI=1S/C17H25FN2O2/c1-5-20(14-8-9-22-17(3,4)11-14)16(21)19-15-7-6-13(18)10-12(15)2/h6-7,10,14H,5,8-9,11H2,1-4H3,(H,19,21)
InChIKeyXBLPCERPSHVVHW-UHFFFAOYSA-N
XLogP3.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea (CID 74234341) is 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea is CCN(C(=O)Nc1ccc(F)cc1C)C1CCOC(C)(C)C1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea?
The InChIKey is XBLPCERPSHVVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-5-20(14-8-9-22-17(3,4)11-14)16(21)19-15-7-6-13(18)10-12(15)2/h6-7,10,14H,5,8-9,11H2,1-4H3,(H,19,21).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea?
1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea has a molecular weight of 308.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 74234341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).