ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate

C14H20N2O6 — CID 139053258

IUPACethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C14H20N2O6/c1-3-21-13(19)7-5-11(17)15-9-10-16-12(18)6-8-14(20)22-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,16,18)/b7-5+,8-6+
InChIKeyFSJNQNPMNYNLPQ-KQQUZDAGSA-N
MW312.32 g/mol
LogP-0.54
Rot. Bonds9

About ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate

ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 139053258) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
PubChem CID139053258
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Nameethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C14H20N2O6/c1-3-21-13(19)7-5-11(17)15-9-10-16-12(18)6-8-14(20)22-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,16,18)/b7-5+,8-6+
InChIKeyFSJNQNPMNYNLPQ-KQQUZDAGSA-N
XLogP-0.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.54
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'}

Analyze ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
CID 118726791
Methyl N-butylmaleamate
CID 1820307
ethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate
CID 10986895
N-propyl methyl maleamate
CID 88794297
methyl (Z)-4-(ethylamino)-4-oxobut-2-enoate
CID 6443387
4-O-fluoro 1-O-[2-(prop-2-enoylamino)ethyl] (E)-but-2-enedioate
CID 145264547
4-Acetylaminobut-2-enoic acid, methyl ester
CID 5364868
ethyl (E)-4-(2-hydroxyethylamino)-4-oxobut-2-enoate
CID 10954273
ethyl (E)-4-oxo-4-(propan-2-ylamino)but-2-enoate
CID 157464260
Diethyl fumaramate
CID 21318469
isopropyl N-isopropyl fumaramate
CID 101839079
ethyl (E)-4-[5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]pentylamino]-4-oxobut-2-enoate
CID 10784315

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate (CID 139053258) is ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NCCNC(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is FSJNQNPMNYNLPQ-KQQUZDAGSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-3-21-13(19)7-5-11(17)15-9-10-16-12(18)6-8-14(20)22-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,16,18)/b7-5+,8-6+.
What are the key properties of ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 312.32 g/mol, XLogP of -0.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 139053258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).