(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid

C17H15NO3 — CID 27407094

IUPAC(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-16(11-12-17(20)21)18(15-9-5-2-6-10-15)13-14-7-3-1-4-8-14/h1-12H,13H2,(H,20,21)/b12-11+
InChIKeyAMAOHZJRPOBGMU-VAWYXSNFSA-N
MW281.31 g/mol
LogP2.86
Rot. Bonds5

About (E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid

(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid (PubChem CID 27407094) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
PubChem CID27407094
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-16(11-12-17(20)21)18(15-9-5-2-6-10-15)13-14-7-3-1-4-8-14/h1-12H,13H2,(H,20,21)/b12-11+
InChIKeyAMAOHZJRPOBGMU-VAWYXSNFSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
(Z)-N-benzyl-3-(3-nitrophenyl)-N-phenylprop-2-enamide
CID 92896876
(E)-but-2-enedioic acid;N,N-diphenylaniline
CID 139301590
4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 68879443
(4-aminophenyl)-benzylcarbamic acid
CID 69046621
(2R)-2-amino-N-benzyl-N-phenylpropanamide
CID 54996061
N-benzyl-4-hydroxy-N-phenylbutanamide
CID 79191710
4-[amino-(2-phenylacetyl)amino]-4-oxobut-2-enoic acid
CID 154349282
N-benzyl-N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957748
N-benzyl-5-hydroxy-N-phenylpentanamide
CID 79194764
N-benzyl-4-bromo-N-phenylbenzamide
CID 15817231

Frequently Asked Questions

What is the IUPAC name of (E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid (CID 27407094) is (E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid?
The InChIKey is AMAOHZJRPOBGMU-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H15NO3/c19-16(11-12-17(20)21)18(15-9-5-2-6-10-15)13-14-7-3-1-4-8-14/h1-12H,13H2,(H,20,21)/b12-11+.
What are the key properties of (E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid?
(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 27407094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).