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

C15H18N2O4 — CID 103533324

IUPAC4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
SMILESCOC1CN(C(=O)COc2ccc(C#N)cc2)CC1OC
InChIInChI=1S/C15H18N2O4/c1-19-13-8-17(9-14(13)20-2)15(18)10-21-12-5-3-11(7-16)4-6-12/h3-6,13-14H,8-10H2,1-2H3
InChIKeyOEMHPRODJXHJJD-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.81
Rot. Bonds5

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

4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile (PubChem CID 103533324) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
PubChem CID103533324
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
SMILESCOC1CN(C(=O)COc2ccc(C#N)cc2)CC1OC
InChIInChI=1S/C15H18N2O4/c1-19-13-8-17(9-14(13)20-2)15(18)10-21-12-5-3-11(7-16)4-6-12/h3-6,13-14H,8-10H2,1-2H3
InChIKeyOEMHPRODJXHJJD-UHFFFAOYSA-N
XLogP0.81
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile
CID 66370455
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CID 63031118
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
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4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
(2R)-4-[2-(4-cyanophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129367315
4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 51090889
4-[2-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 56795828
4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 94021811
2-(4-cyanophenoxy)-N-cyclopropyl-N-methylacetamide
CID 43243621
2-[4-[2-(4-cyanophenoxy)acetyl]piperazin-1-yl]-N-ethylacetamide
CID 46448701
4-[2-[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95303871
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile (CID 103533324) is 4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile is COC1CN(C(=O)COc2ccc(C#N)cc2)CC1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is OEMHPRODJXHJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-19-13-8-17(9-14(13)20-2)15(18)10-21-12-5-3-11(7-16)4-6-12/h3-6,13-14H,8-10H2,1-2H3.
What are the key properties of 4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile?
4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 290.32 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 103533324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).