1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea

C17H18FN3O4 — CID 75456111

IUPAC1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea
SMILESCOc1cccnc1NC(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C17H18FN3O4/c1-23-14-3-2-5-19-16(14)21-17(22)20-6-4-11-7-13(18)8-12-9-24-10-25-15(11)12/h2-3,5,7-8H,4,6,9-10H2,1H3,(H2,19,20,21,22)
InChIKeyNASUTFONZYSECH-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.46
Rot. Bonds5

About 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea (PubChem CID 75456111) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea
PubChem CID75456111
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea
SMILESCOc1cccnc1NC(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C17H18FN3O4/c1-23-14-3-2-5-19-16(14)21-17(22)20-6-4-11-7-13(18)8-12-9-24-10-25-15(11)12/h2-3,5,7-8H,4,6,9-10H2,1H3,(H2,19,20,21,22)
InChIKeyNASUTFONZYSECH-UHFFFAOYSA-N
XLogP2.46
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 94669794
3-ethoxy-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methoxybenzamide
CID 55663401
N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide
CID 47039239
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 47039230
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 55665778
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
CID 94555448
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55841613
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea
CID 55739098
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682159
1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 86999685
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea
CID 87037058

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea?
The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea (CID 75456111) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea.
What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea?
The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea is COc1cccnc1NC(=O)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea?
The InChIKey is NASUTFONZYSECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-23-14-3-2-5-19-16(14)21-17(22)20-6-4-11-7-13(18)8-12-9-24-10-25-15(11)12/h2-3,5,7-8H,4,6,9-10H2,1H3,(H2,19,20,21,22).
What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea?
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea has a molecular weight of 347.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea is sourced from PubChem (CID 75456111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).