2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C20H24N2O3S — CID 78808245

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCN(CC(=O)N1CCCC1c1cccs1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24N2O3S/c1-21(13-15-6-7-17-18(12-15)25-10-9-24-17)14-20(23)22-8-2-4-16(22)19-5-3-11-26-19/h3,5-7,11-12,16H,2,4,8-10,13-14H2,1H3
InChIKeyYGCRZHNOJGNYGV-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.31
Rot. Bonds5

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 78808245) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID78808245
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCN(CC(=O)N1CCCC1c1cccs1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24N2O3S/c1-21(13-15-6-7-17-18(12-15)25-10-9-24-17)14-20(23)22-8-2-4-16(22)19-5-3-11-26-19/h3,5-7,11-12,16H,2,4,8-10,13-14H2,1H3
InChIKeyYGCRZHNOJGNYGV-UHFFFAOYSA-N
XLogP3.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188521
2-[(4-chlorophenyl)methyl-methylamino]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9348293
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone
CID 9348597
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550941
2-[methyl(pyrrolidin-2-ylmethyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 106613554
2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 55591125
2-[ethyl-[(3-fluorophenyl)methyl]amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78808542
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94058448
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 94016778
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911598
ethyl 2-[benzyl-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]acetate
CID 86854600
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 78808245) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is CN(CC(=O)N1CCCC1c1cccs1)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is YGCRZHNOJGNYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-21(13-15-6-7-17-18(12-15)25-10-9-24-17)14-20(23)22-8-2-4-16(22)19-5-3-11-26-19/h3,5-7,11-12,16H,2,4,8-10,13-14H2,1H3.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 372.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 78808245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).