(4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid

C22H24N2O3 — CID 143057568

IUPAC(4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid
SMILESCc1ccc(C)c(NC(C/C=C2\CCN(c3ccccc3)C2=O)C(=O)O)c1
InChIInChI=1S/C22H24N2O3/c1-15-8-9-16(2)20(14-15)23-19(22(26)27)11-10-17-12-13-24(21(17)25)18-6-4-3-5-7-18/h3-10,14,19,23H,11-13H2,1-2H3,(H,26,27)/b17-10+
InChIKeyHSTIWCFHNXZGAY-LICLKQGHSA-N
MW364.45 g/mol
LogP3.92
Rot. Bonds6

About (4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid

(4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid (PubChem CID 143057568) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid.

Molecular Properties

Compound Name(4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid
PubChem CID143057568
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid
SMILESCc1ccc(C)c(NC(C/C=C2\CCN(c3ccccc3)C2=O)C(=O)O)c1
InChIInChI=1S/C22H24N2O3/c1-15-8-9-16(2)20(14-15)23-19(22(26)27)11-10-17-12-13-24(21(17)25)18-6-4-3-5-7-18/h3-10,14,19,23H,11-13H2,1-2H3,(H,26,27)/b17-10+
InChIKeyHSTIWCFHNXZGAY-LICLKQGHSA-N
XLogP3.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,5-dimethylanilino)-4-oxo-4-phenylbutanoic acid
CID 748199
3-amino-2-(2,5-dimethylanilino)propanoic acid
CID 130492136
(2R)-2-(2,5-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25340673
(2R)-2-(2,5-dimethylanilino)-1-morpholin-4-yl-2-phenylethanone
CID 51924051
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]-2-phenylacetamide
CID 8967220
(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
CID 15383893
1-(2,5-dimethylphenyl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513500
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321502
N-(2,5-dimethylphenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 8759411
2-(5-bromo-2-methylanilino)pentanoic acid
CID 83038608
methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate
CID 134940817

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid?
The IUPAC name of (4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid (CID 143057568) is (4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid.
What is the SMILES notation for (4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid?
The canonical SMILES for (4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid is Cc1ccc(C)c(NC(C/C=C2\CCN(c3ccccc3)C2=O)C(=O)O)c1.
What is the InChIKey of (4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid?
The InChIKey is HSTIWCFHNXZGAY-LICLKQGHSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-15-8-9-16(2)20(14-15)23-19(22(26)27)11-10-17-12-13-24(21(17)25)18-6-4-3-5-7-18/h3-10,14,19,23H,11-13H2,1-2H3,(H,26,27)/b17-10+.
What are the key properties of (4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid?
(4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2,5-dimethylanilino)-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)butanoic acid is sourced from PubChem (CID 143057568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).