2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C21H24N2O3 — CID 78808593

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCc2ccccc21)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O3/c1-15(21(24)23-11-5-7-17-6-3-4-8-18(17)23)22(2)13-16-9-10-19-20(12-16)26-14-25-19/h3-4,6,8-10,12,15H,5,7,11,13-14H2,1-2H3
InChIKeyFUITVLNBJCDTBL-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.21
Rot. Bonds4

About 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 78808593) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID78808593
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCc2ccccc21)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O3/c1-15(21(24)23-11-5-7-17-6-3-4-8-18(17)23)22(2)13-16-9-10-19-20(12-16)26-14-25-19/h3-4,6,8-10,12,15H,5,7,11,13-14H2,1-2H3
InChIKeyFUITVLNBJCDTBL-UHFFFAOYSA-N
XLogP3.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 8774784
2-[(4-bromophenyl)methyl-methylamino]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4818858
4-[(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8924570
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3-fluorophenyl)methyl-methylamino]propan-1-one
CID 8516194
1-(2,3-dihydroindol-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one
CID 4881919
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propan-1-one
CID 39948944
(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7509416
4-[[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
CID 51227478
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propan-1-one
CID 8515151
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7123197
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8924310
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-methoxyphenoxy)ethyl-methylamino]propan-1-one
CID 78903084

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 78808593) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is CC(C(=O)N1CCCc2ccccc21)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is FUITVLNBJCDTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15(21(24)23-11-5-7-17-6-3-4-8-18(17)23)22(2)13-16-9-10-19-20(12-16)26-14-25-19/h3-4,6,8-10,12,15H,5,7,11,13-14H2,1-2H3.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 352.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 78808593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).