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

C15H26N2O4 — CID 5291465

IUPACethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NCCCN/C(C)=C/C(=O)OCC
InChIInChI=1S/C15H26N2O4/c1-5-20-14(18)10-12(3)16-8-7-9-17-13(4)11-15(19)21-6-2/h10-11,16-17H,5-9H2,1-4H3/b12-10+,13-11+
InChIKeyIZKZOIUHTVAWDO-DCIPZJNNSA-N
MW298.38 g/mol
LogP1.49
Rot. Bonds10

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

ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate (PubChem CID 5291465) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
PubChem CID5291465
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Nameethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NCCCN/C(C)=C/C(=O)OCC
InChIInChI=1S/C15H26N2O4/c1-5-20-14(18)10-12(3)16-8-7-9-17-13(4)11-15(19)21-6-2/h10-11,16-17H,5-9H2,1-4H3/b12-10+,13-11+
InChIKeyIZKZOIUHTVAWDO-DCIPZJNNSA-N
XLogP1.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-hydroxyethylamino)but-2-enoate
CID 5235449
ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate
CID 88725570
sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid
CID 20522571
CID 173434079
CID 173434079
ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate
CID 11746064
2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid
CID 74053756
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
ethyl (Z)-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate
CID 90037294
diethyl 2-(butylamino)but-2-enedioate
CID 131865538
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl 3-hydroxybut-2-enoate
CID 54692957

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate (CID 5291465) is ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate is CCOC(=O)/C=C(\C)NCCCN/C(C)=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate?
The InChIKey is IZKZOIUHTVAWDO-DCIPZJNNSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-20-14(18)10-12(3)16-8-7-9-17-13(4)11-15(19)21-6-2/h10-11,16-17H,5-9H2,1-4H3/b12-10+,13-11+.
What are the key properties of ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate?
ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate has a molecular weight of 298.38 g/mol, XLogP of 1.49, 10 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]propylamino]but-2-enoate is sourced from PubChem (CID 5291465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).