2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one

C21H27N3O — CID 3088027

IUPAC2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1NC
InChIInChI=1S/C21H27N3O/c1-4-23(5-2)14-15-24-20(18-12-8-9-13-19(18)22-3)16-10-6-7-11-17(16)21(24)25/h6-13,20,22H,4-5,14-15H2,1-3H3
InChIKeyFLDPNXFUYFNBHZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.62
Rot. Bonds7

About 2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one

2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one (PubChem CID 3088027) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one
PubChem CID3088027
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1NC
InChIInChI=1S/C21H27N3O/c1-4-23(5-2)14-15-24-20(18-12-8-9-13-19(18)22-3)16-10-6-7-11-17(16)21(24)25/h6-13,20,22H,4-5,14-15H2,1-3H3
InChIKeyFLDPNXFUYFNBHZ-UHFFFAOYSA-N
XLogP3.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid
CID 14502055
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)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652380
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5457886
(15S,19R)-17-[2-(diethylamino)ethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1126099
N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid
CID 163326811
N-[3-(diethylamino)propyl]-2-[(1R)-1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 41145280
2-[2-(dimethylamino)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110447979
1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336724

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one (CID 3088027) is 2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one is CCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1NC.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one?
The InChIKey is FLDPNXFUYFNBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-4-23(5-2)14-15-24-20(18-12-8-9-13-19(18)22-3)16-10-6-7-11-17(16)21(24)25/h6-13,20,22H,4-5,14-15H2,1-3H3.
What are the key properties of 2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one?
2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one has a molecular weight of 337.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 3088027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).