N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide

C21H23FN2O4 — CID 55842902

IUPACN-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
SMILESCC(CC(=O)NCCc1cc(F)cc2c1OCOC2)NC(=O)c1ccccc1
InChIInChI=1S/C21H23FN2O4/c1-14(24-21(26)15-5-3-2-4-6-15)9-19(25)23-8-7-16-10-18(22)11-17-12-27-13-28-20(16)17/h2-6,10-11,14H,7-9,12-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyCWCPVBJDHINFCV-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.56
Rot. Bonds7

About N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide

N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide (PubChem CID 55842902) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
PubChem CID55842902
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC NameN-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
SMILESCC(CC(=O)NCCc1cc(F)cc2c1OCOC2)NC(=O)c1ccccc1
InChIInChI=1S/C21H23FN2O4/c1-14(24-21(26)15-5-3-2-4-6-15)9-19(25)23-8-7-16-10-18(22)11-17-12-27-13-28-20(16)17/h2-6,10-11,14H,7-9,12-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyCWCPVBJDHINFCV-UHFFFAOYSA-N
XLogP2.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzoyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]benzamide
CID 55841999
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55841367
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-propan-2-yloxypropanamide
CID 87017351
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
N-[1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 55841750
3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633251
1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 86999685
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-[(2S)-3-hydroxy-2-methylpropyl]urea
CID 94555448
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55666093
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 55665778

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide?
The IUPAC name of N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide (CID 55842902) is N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide is CC(CC(=O)NCCc1cc(F)cc2c1OCOC2)NC(=O)c1ccccc1.
What is the InChIKey of N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide?
The InChIKey is CWCPVBJDHINFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-14(24-21(26)15-5-3-2-4-6-15)9-19(25)23-8-7-16-10-18(22)11-17-12-27-13-28-20(16)17/h2-6,10-11,14H,7-9,12-13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide?
N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide has a molecular weight of 386.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55842902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).