2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid

C21H24N2O3 — CID 14502055

IUPAC2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1C(=O)O
InChIInChI=1S/C21H24N2O3/c1-3-22(4-2)13-14-23-19(15-9-5-7-11-17(15)20(23)24)16-10-6-8-12-18(16)21(25)26/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyKHEMCNKDBXDCTP-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.27
Rot. Bonds7

About 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid

2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid (PubChem CID 14502055) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid
PubChem CID14502055
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1C(=O)O
InChIInChI=1S/C21H24N2O3/c1-3-22(4-2)13-14-23-19(15-9-5-7-11-17(15)20(23)24)16-10-6-8-12-18(16)21(25)26/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyKHEMCNKDBXDCTP-UHFFFAOYSA-N
XLogP3.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid 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-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one
CID 3088027
4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid
CID 6450691
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 949695
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108652408
3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 2891357
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652337
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5457886
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652380
2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878434
2-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5345186
N-[3-(diethylamino)propyl]-2-[(1R)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 41145280
N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid
CID 163326811

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid?
The IUPAC name of 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid (CID 14502055) is 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid?
The canonical SMILES for 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid is CCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid?
The InChIKey is KHEMCNKDBXDCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-22(4-2)13-14-23-19(15-9-5-7-11-17(15)20(23)24)16-10-6-8-12-18(16)21(25)26/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid?
2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid is sourced from PubChem (CID 14502055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).