2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C19H19NO3 — CID 71938374

IUPAC2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C19H19NO3/c1-13-8-9-20(16-5-3-2-4-15(13)16)19(21)11-14-6-7-17-18(10-14)23-12-22-17/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyLXMHWWMSDIDIAP-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.50
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 71938374) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID71938374
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C19H19NO3/c1-13-8-9-20(16-5-3-2-4-15(13)16)19(21)11-14-6-7-17-18(10-14)23-12-22-17/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyLXMHWWMSDIDIAP-UHFFFAOYSA-N
XLogP3.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 71106683
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110609295
2-(3-chlorophenyl)-1-[4-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 110709401
2-anilino-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 119733412
2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
CID 157020130
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
CID 110737850
1-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
CID 136549512
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 94811198
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 8891480

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 71938374) is 2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CC1CCN(C(=O)Cc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is LXMHWWMSDIDIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-8-9-20(16-5-3-2-4-15(13)16)19(21)11-14-6-7-17-18(10-14)23-12-22-17/h2-7,10,13H,8-9,11-12H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 309.37 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 71938374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).