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

C15H18N2O4 — CID 17151177

IUPAC(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C15H18N2O4/c1-3-10(2)16-15(21)11-6-4-5-7-12(11)17-13(18)8-9-14(19)20/h4-10H,3H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/b9-8+
InChIKeyGTRPKKNPADSSSV-CMDGGOBGSA-N
MW290.32 g/mol
LogP1.79
Rot. Bonds6

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

(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 17151177) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
PubChem CID17151177
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C15H18N2O4/c1-3-10(2)16-15(21)11-6-4-5-7-12(11)17-13(18)8-9-14(19)20/h4-10H,3H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/b9-8+
InChIKeyGTRPKKNPADSSSV-CMDGGOBGSA-N
XLogP1.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 34735632
N-[(2S)-butan-2-yl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 26706277
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 26254416
N-butan-2-yl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 43013684
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 26253532
N-[(2S)-butan-2-yl]-2-[(2-iodobenzoyl)amino]benzamide
CID 26244706
(E)-4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17201190
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
CID 6234974
N-butan-2-yl-2-[(4-methylbenzoyl)amino]benzamide
CID 2942993
N-[(2R)-butan-2-yl]-2-[(4-methylbenzoyl)amino]benzamide
CID 893770
N-butan-2-yl-2-[(4-fluorobenzoyl)amino]benzamide
CID 2943228

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid (CID 17151177) is (E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid is CCC(C)NC(=O)c1ccccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is GTRPKKNPADSSSV-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-10(2)16-15(21)11-6-4-5-7-12(11)17-13(18)8-9-14(19)20/h4-10H,3H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/b9-8+.
What are the key properties of (E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 17151177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).