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

C18H17NO3 — CID 110857070

IUPAC2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(Cc1cccc2c1OCO2)N1CCCc2ccccc21
InChIInChI=1S/C18H17NO3/c20-17(11-14-6-3-9-16-18(14)22-12-21-16)19-10-4-7-13-5-1-2-8-15(13)19/h1-3,5-6,8-9H,4,7,10-12H2
InChIKeyNFDZTKPQCYLCBC-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.94
Rot. Bonds2

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

2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 110857070) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID110857070
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(Cc1cccc2c1OCO2)N1CCCc2ccccc21
InChIInChI=1S/C18H17NO3/c20-17(11-14-6-3-9-16-18(14)22-12-21-16)19-10-4-7-13-5-1-2-8-15(13)19/h1-3,5-6,8-9H,4,7,10-12H2
InChIKeyNFDZTKPQCYLCBC-UHFFFAOYSA-N
XLogP2.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-naphthalen-1-ylethanone
CID 1226597
2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 109007346
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanone
CID 113199468
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7123197
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
2-(3-bromophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 100699588
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide
CID 5209504
N-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]acetamide
CID 113132893
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 54817931
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3875644
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
CID 3663082

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 110857070) is 2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(Cc1cccc2c1OCO2)N1CCCc2ccccc21.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is NFDZTKPQCYLCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-17(11-14-6-3-9-16-18(14)22-12-21-16)19-10-4-7-13-5-1-2-8-15(13)19/h1-3,5-6,8-9H,4,7,10-12H2.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 295.34 g/mol, XLogP of 2.94, 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-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 110857070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).