2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

C21H23NO4 — CID 46693300

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO4/c1-24-17-7-5-16(6-8-17)18-3-2-10-22(18)21(23)14-15-4-9-19-20(13-15)26-12-11-25-19/h4-9,13,18H,2-3,10-12,14H2,1H3
InChIKeyIKEKBAIYCSDRBR-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.37
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 46693300) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID46693300
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO4/c1-24-17-7-5-16(6-8-17)18-3-2-10-22(18)21(23)14-15-4-9-19-20(13-15)26-12-11-25-19/h4-9,13,18H,2-3,10-12,14H2,1H3
InChIKeyIKEKBAIYCSDRBR-UHFFFAOYSA-N
XLogP3.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 34475013
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
CID 18130265
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 112766874
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 8726950
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenoxy)ethylamino]ethanone
CID 47011127
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
1-[4-[2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 26703248
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 46693300) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is IKEKBAIYCSDRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-24-17-7-5-16(6-8-17)18-3-2-10-22(18)21(23)14-15-4-9-19-20(13-15)26-12-11-25-19/h4-9,13,18H,2-3,10-12,14H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 353.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46693300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).