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

C16H15FN2O3 — CID 51290583

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15FN2O3/c17-12-3-1-2-11(8-12)6-7-18-16(20)19-13-4-5-14-15(9-13)22-10-21-14/h1-5,8-9H,6-7,10H2,(H2,18,19,20)
InChIKeyHRZVMLLJKOBHPU-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.92
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea (PubChem CID 51290583) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
PubChem CID51290583
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15FN2O3/c17-12-3-1-2-11(8-12)6-7-18-16(20)19-13-4-5-14-15(9-13)22-10-21-14/h1-5,8-9H,6-7,10H2,(H2,18,19,20)
InChIKeyHRZVMLLJKOBHPU-UHFFFAOYSA-N
XLogP2.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
CID 113217399
N-[3-[2-(3-fluorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 51290594
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
CID 108901120
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111379924
1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(3-fluoro-4-methylsulfinylphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 71865565
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
1-[4-(difluoromethoxy)phenyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 11573369

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea (CID 51290583) is 1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea is O=C(NCCc1cccc(F)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The InChIKey is HRZVMLLJKOBHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c17-12-3-1-2-11(8-12)6-7-18-16(20)19-13-4-5-14-15(9-13)22-10-21-14/h1-5,8-9H,6-7,10H2,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea has a molecular weight of 302.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 51290583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).