4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid

C19H18N2O4 — CID 4929672

IUPAC4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C19H18N2O4/c22-17(10-11-18(23)24)21-16-9-5-4-8-15(16)19(25)20-13-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,20,25)(H,21,22)(H,23,24)
InChIKeyFWKDTRQLLYAUNG-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.24
Rot. Bonds7

About 4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid

4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid (PubChem CID 4929672) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid
PubChem CID4929672
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C19H18N2O4/c22-17(10-11-18(23)24)21-16-9-5-4-8-15(16)19(25)20-13-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,20,25)(H,21,22)(H,23,24)
InChIKeyFWKDTRQLLYAUNG-UHFFFAOYSA-N
XLogP2.24
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.24
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

2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]amino]-N-(2-phenylethyl)benzamide
CID 6233444
[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
CID 155166285
2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 33252278
N-[2-(2-phenylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2992339
1-N,4-N-bis[2-(2-phenylethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 4930342
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
2-[[2-(2-chlorophenyl)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 29456122
N-[2-(2-phenylethylcarbamoyl)phenyl]furan-3-carboxamide
CID 18102051
methyl 4-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178238
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17195724

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid (CID 4929672) is 4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid is O=C(O)C=CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid?
The InChIKey is FWKDTRQLLYAUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-17(10-11-18(23)24)21-16-9-5-4-8-15(16)19(25)20-13-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid?
4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid is sourced from PubChem (CID 4929672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).