3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile

C20H27N3O3 — CID 60585344

IUPAC3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(=O)N1CCCC1c1ccc2c(c1)OCCO2)CC(C)C#N
InChIInChI=1S/C20H27N3O3/c1-3-22(13-15(2)12-21)14-20(24)23-8-4-5-17(23)16-6-7-18-19(11-16)26-10-9-25-18/h6-7,11,15,17H,3-5,8-10,13-14H2,1-2H3
InChIKeyGOTJDLZIOZBNLD-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.60
Rot. Bonds6

About 3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile

3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile (PubChem CID 60585344) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
PubChem CID60585344
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(=O)N1CCCC1c1ccc2c(c1)OCCO2)CC(C)C#N
InChIInChI=1S/C20H27N3O3/c1-3-22(13-15(2)12-21)14-20(24)23-8-4-5-17(23)16-6-7-18-19(11-16)26-10-9-25-18/h6-7,11,15,17H,3-5,8-10,13-14H2,1-2H3
InChIKeyGOTJDLZIOZBNLD-UHFFFAOYSA-N
XLogP2.60
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 17477504
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
2-[1-(2-chlorophenyl)ethyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60505573
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911598
4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 95156531
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119687443
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2-methyl-1-phenylpropyl)amino]ethanone
CID 78817734
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile (CID 60585344) is 3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile is CCN(CC(=O)N1CCCC1c1ccc2c(c1)OCCO2)CC(C)C#N.
What is the InChIKey of 3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is GOTJDLZIOZBNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-22(13-15(2)12-21)14-20(24)23-8-4-5-17(23)16-6-7-18-19(11-16)26-10-9-25-18/h6-7,11,15,17H,3-5,8-10,13-14H2,1-2H3.
What are the key properties of 3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 357.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 60585344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).