3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile

C19H18N2O3 — CID 19690194

IUPAC3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile
SMILESCOc1ccc(C(CC#N)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H18N2O3/c1-23-17-8-7-13(11-18(17)24-2)16(9-10-20)21-12-14-5-3-4-6-15(14)19(21)22/h3-8,11,16H,9,12H2,1-2H3
InChIKeyWIRDNTTXRMQVIC-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.31
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile

3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile (PubChem CID 19690194) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile
PubChem CID19690194
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile
SMILESCOc1ccc(C(CC#N)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H18N2O3/c1-23-17-8-7-13(11-18(17)24-2)16(9-10-20)21-12-14-5-3-4-6-15(14)19(21)22/h3-8,11,16H,9,12H2,1-2H3
InChIKeyWIRDNTTXRMQVIC-UHFFFAOYSA-N
XLogP3.31
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one
CID 89063997
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 92691059
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10457485
methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 142079526

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile (CID 19690194) is 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile is COc1ccc(C(CC#N)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile?
The InChIKey is WIRDNTTXRMQVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-23-17-8-7-13(11-18(17)24-2)16(9-10-20)21-12-14-5-3-4-6-15(14)19(21)22/h3-8,11,16H,9,12H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile?
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile has a molecular weight of 322.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanenitrile is sourced from PubChem (CID 19690194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).