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

C14H19NO2 — CID 6285157

IUPACethyl (E)-3-(4-ethylanilino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1ccc(CC)cc1
InChIInChI=1S/C14H19NO2/c1-4-12-6-8-13(9-7-12)15-11(3)10-14(16)17-5-2/h6-10,15H,4-5H2,1-3H3/b11-10+
InChIKeyAGMITTZTUBHPDE-ZHACJKMWSA-N
MW233.31 g/mol
LogP3.13
Rot. Bonds5

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

ethyl (E)-3-(4-ethylanilino)but-2-enoate (PubChem CID 6285157) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl (E)-3-(4-ethylanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-ethylanilino)but-2-enoate
PubChem CID6285157
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl (E)-3-(4-ethylanilino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1ccc(CC)cc1
InChIInChI=1S/C14H19NO2/c1-4-12-6-8-13(9-7-12)15-11(3)10-14(16)17-5-2/h6-10,15H,4-5H2,1-3H3/b11-10+
InChIKeyAGMITTZTUBHPDE-ZHACJKMWSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethylanilino)but-2-enoate?
The IUPAC name of ethyl (E)-3-(4-ethylanilino)but-2-enoate (CID 6285157) is ethyl (E)-3-(4-ethylanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-ethylanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-ethylanilino)but-2-enoate is CCOC(=O)/C=C(\C)Nc1ccc(CC)cc1.
What is the InChIKey of ethyl (E)-3-(4-ethylanilino)but-2-enoate?
The InChIKey is AGMITTZTUBHPDE-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-12-6-8-13(9-7-12)15-11(3)10-14(16)17-5-2/h6-10,15H,4-5H2,1-3H3/b11-10+.
What are the key properties of ethyl (E)-3-(4-ethylanilino)but-2-enoate?
ethyl (E)-3-(4-ethylanilino)but-2-enoate has a molecular weight of 233.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-ethylanilino)but-2-enoate is sourced from PubChem (CID 6285157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).