1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone

C16H23NO3 — CID 143294185

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
SMILESCCC(CC)(CC)NCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO3/c1-4-16(5-2,6-3)17-10-13(18)12-7-8-14-15(9-12)20-11-19-14/h7-9,17H,4-6,10-11H2,1-3H3
InChIKeyLEJXVINMCHROOZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.16
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone

1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone (PubChem CID 143294185) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
PubChem CID143294185
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
SMILESCCC(CC)(CC)NCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO3/c1-4-16(5-2,6-3)17-10-13(18)12-7-8-14-15(9-12)20-11-19-14/h7-9,17H,4-6,10-11H2,1-3H3
InChIKeyLEJXVINMCHROOZ-UHFFFAOYSA-N
XLogP3.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 167488960
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
1-(1,3-benzodioxol-5-yl)-2-(1,2,2-trifluoroethylamino)ethanone;ethane
CID 167488926
1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone
CID 94268915
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone (CID 143294185) is 1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone is CCC(CC)(CC)NCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone?
The InChIKey is LEJXVINMCHROOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-16(5-2,6-3)17-10-13(18)12-7-8-14-15(9-12)20-11-19-14/h7-9,17H,4-6,10-11H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone has a molecular weight of 277.36 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone is sourced from PubChem (CID 143294185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).