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

C13H14N2O4 — CID 17234256

IUPAC(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESCCNC(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14N2O4/c1-2-14-13(19)9-3-5-10(6-4-9)15-11(16)7-8-12(17)18/h3-8H,2H2,1H3,(H,14,19)(H,15,16)(H,17,18)/b8-7+
InChIKeyPXTQZHCPKHKHAX-BQYQJAHWSA-N
MW262.27 g/mol
LogP1.02
Rot. Bonds5

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

(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 17234256) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
PubChem CID17234256
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESCCNC(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14N2O4/c1-2-14-13(19)9-3-5-10(6-4-9)15-11(16)7-8-12(17)18/h3-8H,2H2,1H3,(H,14,19)(H,15,16)(H,17,18)/b8-7+
InChIKeyPXTQZHCPKHKHAX-BQYQJAHWSA-N
XLogP1.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.02
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

(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
(E)-4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17201190
[4-(ethylcarbamoyl)phenyl]carbamic acid;propane
CID 142227182
4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 53407470
(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
CID 17202441
4-benzamido-N-ethylbenzamide
CID 17153265
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid
CID 55049118
N-ethyl-4-(phenylcarbamoylamino)benzamide
CID 17234281
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113
4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoic acid
CID 3374526

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid (CID 17234256) is (E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid is CCNC(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is PXTQZHCPKHKHAX-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-14-13(19)9-3-5-10(6-4-9)15-11(16)7-8-12(17)18/h3-8H,2H2,1H3,(H,14,19)(H,15,16)(H,17,18)/b8-7+.
What are the key properties of (E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 17234256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).