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

C18H18N2O3 — CID 109007346

IUPAC2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CNc1ccc2c(c1)OCO2)N1CCCc2ccccc21
InChIInChI=1S/C18H18N2O3/c21-18(20-9-3-5-13-4-1-2-6-15(13)20)11-19-14-7-8-16-17(10-14)23-12-22-16/h1-2,4,6-8,10,19H,3,5,9,11-12H2
InChIKeySFIMXYFYKFPMNN-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.81
Rot. Bonds3

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

2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 109007346) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID109007346
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CNc1ccc2c(c1)OCO2)N1CCCc2ccccc21
InChIInChI=1S/C18H18N2O3/c21-18(20-9-3-5-13-4-1-2-6-15(13)20)11-19-14-7-8-16-17(10-14)23-12-22-16/h1-2,4,6-8,10,19H,3,5,9,11-12H2
InChIKeySFIMXYFYKFPMNN-UHFFFAOYSA-N
XLogP2.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylanilino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 9080074
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-piperidin-1-ylanilino)ethanone
CID 109007340
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(morpholine-4-carbonyl)anilino]ethanone
CID 54836679
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanamide
CID 5209504
N-[3-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]phenyl]benzamide
CID 54839210
2-(3,4-dichloroanilino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 9098782
4-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54838496
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-ethoxyanilino)ethanone
CID 54825851
N-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]acetamide
CID 113132893
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7123197
2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110857070

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 109007346) is 2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CNc1ccc2c(c1)OCO2)N1CCCc2ccccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is SFIMXYFYKFPMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-18(20-9-3-5-13-4-1-2-6-15(13)20)11-19-14-7-8-16-17(10-14)23-12-22-16/h1-2,4,6-8,10,19H,3,5,9,11-12H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 310.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 109007346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).