(E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid

C13H16N2O3 — CID 82335606

IUPAC(E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-9(13(17)18)8-12(16)14-10-4-6-11(7-5-10)15(2)3/h4-8H,1-3H3,(H,14,16)(H,17,18)/b9-8+
InChIKeyVRJJTONKYNDACM-CMDGGOBGSA-N
MW248.28 g/mol
LogP1.72
Rot. Bonds4

About (E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid

(E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 82335606) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID82335606
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)Nc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-9(13(17)18)8-12(16)14-10-4-6-11(7-5-10)15(2)3/h4-8H,1-3H3,(H,14,16)(H,17,18)/b9-8+
InChIKeyVRJJTONKYNDACM-CMDGGOBGSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 134939833
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1-[4-(dimethylamino)phenyl]-3-ethenylurea
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N-(4-acetamidophenyl)-4-(dimethylamino)benzamide
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1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
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N-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)prop-2-enamide
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2-(dimethylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 18870888
N,N'-bis[4-(dimethylamino)phenyl]-2,2,3,3-tetrafluorobutanediamide
CID 4195596
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
N-[4-(dimethylamino)phenyl]-3-thiophen-2-ylprop-2-enamide
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2-[[4-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 4544849
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CID 78967872

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid (CID 82335606) is (E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)Nc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of (E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is VRJJTONKYNDACM-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(13(17)18)8-12(16)14-10-4-6-11(7-5-10)15(2)3/h4-8H,1-3H3,(H,14,16)(H,17,18)/b9-8+.
What are the key properties of (E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid?
(E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 82335606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).