ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate

C16H20N2O4 — CID 6234974

IUPACethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccccc1C(=O)NC(C)C
InChIInChI=1S/C16H20N2O4/c1-4-22-15(20)10-9-14(19)18-13-8-6-5-7-12(13)16(21)17-11(2)3/h5-11H,4H2,1-3H3,(H,17,21)(H,18,19)/b10-9+
InChIKeyCYXSSUMGYOKYGL-MDZDMXLPSA-N
MW304.35 g/mol
LogP1.88
Rot. Bonds6

About ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate

ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate (PubChem CID 6234974) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
PubChem CID6234974
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccccc1C(=O)NC(C)C
InChIInChI=1S/C16H20N2O4/c1-4-22-15(20)10-9-14(19)18-13-8-6-5-7-12(13)16(21)17-11(2)3/h5-11H,4H2,1-3H3,(H,17,21)(H,18,19)/b10-9+
InChIKeyCYXSSUMGYOKYGL-MDZDMXLPSA-N
XLogP1.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate
CID 6233858
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17151177
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
2-(3-aminopropanoylamino)-N-propan-2-ylbenzamide
CID 119279299
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate
CID 6239951
ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate
CID 98076020
2-(2-methylpropanoylamino)-N-propan-2-ylbenzamide
CID 34564562
methyl 3-oxo-3-[2-(propan-2-ylcarbamoyl)anilino]propanoate
CID 28638001
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate (CID 6234974) is ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate is CCOC(=O)/C=C/C(=O)Nc1ccccc1C(=O)NC(C)C.
What is the InChIKey of ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate?
The InChIKey is CYXSSUMGYOKYGL-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-22-15(20)10-9-14(19)18-13-8-6-5-7-12(13)16(21)17-11(2)3/h5-11H,4H2,1-3H3,(H,17,21)(H,18,19)/b10-9+.
What are the key properties of ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate?
ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate is sourced from PubChem (CID 6234974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).