ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate

C19H26N2O4 — CID 6062894

IUPACethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1cccc(N/C(C)=C/C(=O)OCC)c1C
InChIInChI=1S/C19H26N2O4/c1-6-24-18(22)11-13(3)20-16-9-8-10-17(15(16)5)21-14(4)12-19(23)25-7-2/h8-12,20-21H,6-7H2,1-5H3/b13-11+,14-12+
InChIKeyUZKBPCLGDZMOHE-PHEQNACWSA-N
MW346.43 g/mol
LogP3.75
Rot. Bonds8

About ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate

ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate (PubChem CID 6062894) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate
PubChem CID6062894
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nameethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1cccc(N/C(C)=C/C(=O)OCC)c1C
InChIInChI=1S/C19H26N2O4/c1-6-24-18(22)11-13(3)20-16-9-8-10-17(15(16)5)21-14(4)12-19(23)25-7-2/h8-12,20-21H,6-7H2,1-5H3/b13-11+,14-12+
InChIKeyUZKBPCLGDZMOHE-PHEQNACWSA-N
XLogP3.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate (CID 6062894) is ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate is CCOC(=O)/C=C(\C)Nc1cccc(N/C(C)=C/C(=O)OCC)c1C.
What is the InChIKey of ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate?
The InChIKey is UZKBPCLGDZMOHE-PHEQNACWSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-6-24-18(22)11-13(3)20-16-9-8-10-17(15(16)5)21-14(4)12-19(23)25-7-2/h8-12,20-21H,6-7H2,1-5H3/b13-11+,14-12+.
What are the key properties of ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate?
ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate has a molecular weight of 346.43 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate is sourced from PubChem (CID 6062894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).