4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile

C21H22N2O3 — CID 174857731

IUPAC4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CC2CCC(=O)N2Cc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C21H22N2O3/c1-25-19-9-7-17(12-20(19)26-2)11-18-8-10-21(24)23(18)14-16-5-3-15(13-22)4-6-16/h3-7,9,12,18H,8,10-11,14H2,1-2H3
InChIKeyYWHDKKVVIQDZRL-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.31
Rot. Bonds6

About 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile

4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 174857731) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile
PubChem CID174857731
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CC2CCC(=O)N2Cc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C21H22N2O3/c1-25-19-9-7-17(12-20(19)26-2)11-18-8-10-21(24)23(18)14-16-5-3-15(13-22)4-6-16/h3-7,9,12,18H,8,10-11,14H2,1-2H3
InChIKeyYWHDKKVVIQDZRL-UHFFFAOYSA-N
XLogP3.31
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

(5S)-1-[(4-chlorophenyl)methyl]-5-[[3-(dimethylamino)-4-methoxyphenyl]methyl]pyrrolidin-2-one
CID 159217640
1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19957318
5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 163509902
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
CID 118757532
5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 3765486
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 8710918
2-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine
CID 23452506
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 118722441
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile (CID 174857731) is 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile is COc1ccc(CC2CCC(=O)N2Cc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is YWHDKKVVIQDZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-25-19-9-7-17(12-20(19)26-2)11-18-8-10-21(24)23(18)14-16-5-3-15(13-22)4-6-16/h3-7,9,12,18H,8,10-11,14H2,1-2H3.
What are the key properties of 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile?
4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 350.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 174857731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).