(3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione

C14H18N2O2 — CID 894359

IUPAC(3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@H](Nc2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C14H18N2O2/c1-4-16-13(17)8-12(14(16)18)15-11-6-5-9(2)10(3)7-11/h5-7,12,15H,4,8H2,1-3H3/t12-/m0/s1
InChIKeyORDLUOQZYJVQKP-LBPRGKRZSA-N
MW246.31 g/mol
LogP1.86
Rot. Bonds3

About (3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione

(3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione (PubChem CID 894359) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione
PubChem CID894359
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@H](Nc2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C14H18N2O2/c1-4-16-13(17)8-12(14(16)18)15-11-6-5-9(2)10(3)7-11/h5-7,12,15H,4,8H2,1-3H3/t12-/m0/s1
InChIKeyORDLUOQZYJVQKP-LBPRGKRZSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methylanilino)-1-ethylpyrrolidine-2,5-dione
CID 43411448
1-ethyl-3-(4-methyl-3-nitroanilino)pyrrolidine-2,5-dione
CID 43411357
4-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]benzene-1,2-dicarbonitrile
CID 107788732
3-(2,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione
CID 17420290
1-ethyl-3-[(1-methyl-6-oxo-3-pyridinyl)amino]pyrrolidine-2,5-dione
CID 54867303
3-[3-(dimethylamino)anilino]-1-ethylpyrrolidine-2,5-dione
CID 115377431
1-ethyl-3-(4-pyrrolidin-1-ylanilino)pyrrolidine-2,5-dione
CID 63179546
3-(2,6-difluoro-3-methylanilino)-1-ethylpyrrolidine-2,5-dione
CID 82819042
3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 43844445
3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione
CID 43636508
3-(2,5-dichloro-4-methylanilino)-1-ethylpyrrolidine-2,5-dione
CID 104726633
1-ethyl-3-(2-fluoro-5-methylanilino)pyrrolidine-2,5-dione
CID 43636618

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione (CID 894359) is (3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)C[C@H](Nc2ccc(C)c(C)c2)C1=O.
What is the InChIKey of (3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione?
The InChIKey is ORDLUOQZYJVQKP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-16-13(17)8-12(14(16)18)15-11-6-5-9(2)10(3)7-11/h5-7,12,15H,4,8H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione?
(3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethylanilino)-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 894359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).