4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium

C20H25N2O3+ — CID 173448558

IUPAC4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium
SMILESC[N+](C)(C)Cc1ccccc1.O=C(O)C=CC(=O)Nc1ccccc1
InChIInChI=1S/C10H9NO3.C10H16N/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8;1-11(2,3)9-10-7-5-4-6-8-10/h1-7H,(H,11,12)(H,13,14);4-8H,9H2,1-3H3/q;+1
InChIKeyWMXOVYHRJRETFL-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.16
Rot. Bonds5

About 4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium

4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium (PubChem CID 173448558) has the molecular formula C20H25N2O3+ and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium.

Molecular Properties

Compound Name4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium
PubChem CID173448558
Molecular FormulaC20H25N2O3+
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium
SMILESC[N+](C)(C)Cc1ccccc1.O=C(O)C=CC(=O)Nc1ccccc1
InChIInChI=1S/C10H9NO3.C10H16N/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8;1-11(2,3)9-10-7-5-4-6-8-10/h1-7H,(H,11,12)(H,13,14);4-8H,9H2,1-3H3/q;+1
InChIKeyWMXOVYHRJRETFL-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
CID 162324012
CID 162324012
(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
CID 155104878
4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid
CID 3113746
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid
CID 927105
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
(Z)-N-phenylbut-2-enamide
CID 59909226
benzyl(trimethyl)azanium;but-2-enoate
CID 172775638

Frequently Asked Questions

What is the IUPAC name of 4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium?
The IUPAC name of 4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium (CID 173448558) is 4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium.
What is the SMILES notation for 4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium?
The canonical SMILES for 4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium is C[N+](C)(C)Cc1ccccc1.O=C(O)C=CC(=O)Nc1ccccc1.
What is the InChIKey of 4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium?
The InChIKey is WMXOVYHRJRETFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C10H16N/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8;1-11(2,3)9-10-7-5-4-6-8-10/h1-7H,(H,11,12)(H,13,14);4-8H,9H2,1-3H3/q;+1.
What are the key properties of 4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium?
4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium has a molecular weight of 341.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium is sourced from PubChem (CID 173448558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).