ethyl (E)-3-(4-acetamidoanilino)but-2-enoate

C14H18N2O3 — CID 759385

IUPACethyl (E)-3-(4-acetamidoanilino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H18N2O3/c1-4-19-14(18)9-10(2)15-12-5-7-13(8-6-12)16-11(3)17/h5-9,15H,4H2,1-3H3,(H,16,17)/b10-9+
InChIKeyJBJTUFMRQIGTQN-MDZDMXLPSA-N
MW262.31 g/mol
LogP2.52
Rot. Bonds5

About ethyl (E)-3-(4-acetamidoanilino)but-2-enoate

ethyl (E)-3-(4-acetamidoanilino)but-2-enoate (PubChem CID 759385) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (E)-3-(4-acetamidoanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-acetamidoanilino)but-2-enoate
PubChem CID759385
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nameethyl (E)-3-(4-acetamidoanilino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H18N2O3/c1-4-19-14(18)9-10(2)15-12-5-7-13(8-6-12)16-11(3)17/h5-9,15H,4H2,1-3H3,(H,16,17)/b10-9+
InChIKeyJBJTUFMRQIGTQN-MDZDMXLPSA-N
XLogP2.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-acetamidoanilino)but-2-enoate?
The IUPAC name of ethyl (E)-3-(4-acetamidoanilino)but-2-enoate (CID 759385) is ethyl (E)-3-(4-acetamidoanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-acetamidoanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-acetamidoanilino)but-2-enoate is CCOC(=O)/C=C(\C)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl (E)-3-(4-acetamidoanilino)but-2-enoate?
The InChIKey is JBJTUFMRQIGTQN-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-19-14(18)9-10(2)15-12-5-7-13(8-6-12)16-11(3)17/h5-9,15H,4H2,1-3H3,(H,16,17)/b10-9+.
What are the key properties of ethyl (E)-3-(4-acetamidoanilino)but-2-enoate?
ethyl (E)-3-(4-acetamidoanilino)but-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-acetamidoanilino)but-2-enoate is sourced from PubChem (CID 759385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).