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

C16H15FN2O3 — CID 24819117

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
SMILESCC(NC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15FN2O3/c1-10(11-2-7-14-15(8-11)22-9-21-14)18-16(20)19-13-5-3-12(17)4-6-13/h2-8,10H,9H2,1H3,(H2,18,19,20)
InChIKeyUVXWVOBVWCTFCX-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.44
Rot. Bonds3

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

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea (PubChem CID 24819117) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
PubChem CID24819117
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
SMILESCC(NC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15FN2O3/c1-10(11-2-7-14-15(8-11)22-9-21-14)18-16(20)19-13-5-3-12(17)4-6-13/h2-8,10H,9H2,1H3,(H2,18,19,20)
InChIKeyUVXWVOBVWCTFCX-UHFFFAOYSA-N
XLogP3.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
CID 17218066
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 78708992
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41439599

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea (CID 24819117) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea is CC(NC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea?
The InChIKey is UVXWVOBVWCTFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-10(11-2-7-14-15(8-11)22-9-21-14)18-16(20)19-13-5-3-12(17)4-6-13/h2-8,10H,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea has a molecular weight of 302.31 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 24819117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).