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

C14H16N2O4 — CID 17202441

IUPAC(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
SMILESCCCC(=O)Nc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C14H16N2O4/c1-2-3-12(17)15-10-4-6-11(7-5-10)16-13(18)8-9-14(19)20/h4-9H,2-3H2,1H3,(H,15,17)(H,16,18)(H,19,20)/b9-8+
InChIKeyREGMIBGNDSSTHN-CMDGGOBGSA-N
MW276.29 g/mol
LogP2.00
Rot. Bonds6

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

(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid (PubChem CID 17202441) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
PubChem CID17202441
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
SMILESCCCC(=O)Nc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C14H16N2O4/c1-2-3-12(17)15-10-4-6-11(7-5-10)16-13(18)8-9-14(19)20/h4-9H,2-3H2,1H3,(H,15,17)(H,16,18)(H,19,20)/b9-8+
InChIKeyREGMIBGNDSSTHN-CMDGGOBGSA-N
XLogP2.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
CID 53407462
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17234256
4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid
CID 89164542
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
N-(4-formylphenyl)butanamide
CID 14471017
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid (CID 17202441) is (E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid is CCCC(=O)Nc1ccc(NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid?
The InChIKey is REGMIBGNDSSTHN-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-3-12(17)15-10-4-6-11(7-5-10)16-13(18)8-9-14(19)20/h4-9H,2-3H2,1H3,(H,15,17)(H,16,18)(H,19,20)/b9-8+.
What are the key properties of (E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 17202441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).