1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea

C17H23FN2O3 — CID 119051038

IUPAC1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea
SMILESC=CCC(CC)NC(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C17H23FN2O3/c1-3-5-15(4-2)20-17(21)19-7-6-12-8-14(18)9-13-10-22-11-23-16(12)13/h3,8-9,15H,1,4-7,10-11H2,2H3,(H2,19,20,21)
InChIKeyGZABWCJLNVHUMD-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.89
Rot. Bonds7

About 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea (PubChem CID 119051038) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea.

Molecular Properties

Compound Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea
PubChem CID119051038
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea
SMILESC=CCC(CC)NC(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C17H23FN2O3/c1-3-5-15(4-2)20-17(21)19-7-6-12-8-14(18)9-13-10-22-11-23-16(12)13/h3,8-9,15H,1,4-7,10-11H2,2H3,(H2,19,20,21)
InChIKeyGZABWCJLNVHUMD-UHFFFAOYSA-N
XLogP2.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-thiophen-2-ylpropyl)urea
CID 87037058
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-[(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-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide
CID 47039239
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-propan-2-yloxypropanamide
CID 87017351
N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
CID 55842902
ethyl 4-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164249
3-ethoxy-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methoxybenzamide
CID 55663401
N-[1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 55841750
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975222
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea
CID 55739098

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea?
The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea (CID 119051038) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea.
What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea?
The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea is C=CCC(CC)NC(=O)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea?
The InChIKey is GZABWCJLNVHUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-3-5-15(4-2)20-17(21)19-7-6-12-8-14(18)9-13-10-22-11-23-16(12)13/h3,8-9,15H,1,4-7,10-11H2,2H3,(H2,19,20,21).
What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea?
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea has a molecular weight of 322.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea is sourced from PubChem (CID 119051038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).