4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

C21H22N2O4 — CID 18147688

IUPAC4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(C2CCCN2C(=O)COc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C21H22N2O4/c1-25-19-10-7-16(12-20(19)26-2)18-4-3-11-23(18)21(24)14-27-17-8-5-15(13-22)6-9-17/h5-10,12,18H,3-4,11,14H2,1-2H3
InChIKeyASMYBLXIJAJAKZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.32
Rot. Bonds6

About 4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 18147688) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID18147688
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(C2CCCN2C(=O)COc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C21H22N2O4/c1-25-19-10-7-16(12-20(19)26-2)18-4-3-11-23(18)21(24)14-27-17-8-5-15(13-22)6-9-17/h5-10,12,18H,3-4,11,14H2,1-2H3
InChIKeyASMYBLXIJAJAKZ-UHFFFAOYSA-N
XLogP3.32
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78846443
4-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 51338970
3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9333293
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907649
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
2-(4-acetylphenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25490827
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841084
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (CID 18147688) is 4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is COc1ccc(C2CCCN2C(=O)COc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is ASMYBLXIJAJAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-19-10-7-16(12-20(19)26-2)18-4-3-11-23(18)21(24)14-27-17-8-5-15(13-22)6-9-17/h5-10,12,18H,3-4,11,14H2,1-2H3.
What are the key properties of 4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 366.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 18147688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).