1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea

C17H17FN2O3 — CID 47087353

IUPAC1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
SMILESCC(C)(NC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17FN2O3/c1-17(2,11-3-8-14-15(9-11)23-10-22-14)20-16(21)19-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21)
InChIKeyVFCCQBIJHWHLHC-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.61
Rot. Bonds3

About 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea

1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 47087353) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
PubChem CID47087353
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
SMILESCC(C)(NC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17FN2O3/c1-17(2,11-3-8-14-15(9-11)23-10-22-14)20-16(21)19-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21)
InChIKeyVFCCQBIJHWHLHC-UHFFFAOYSA-N
XLogP3.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216884
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
N-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197476
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(4-methoxyphenyl)urea
CID 113216857
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 52531359
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-[2-(4-fluorophenyl)propan-2-yl]-3-pyridin-4-ylurea
CID 110469738
1-[2-(4-chlorophenyl)propan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 113216373
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216900
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea (CID 47087353) is 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea is CC(C)(NC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is VFCCQBIJHWHLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-17(2,11-3-8-14-15(9-11)23-10-22-14)20-16(21)19-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea?
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 316.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 47087353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).