1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate

C12H18N2O6 — CID 9015305

IUPAC1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate
SMILESCCNC(=O)CNC(=O)COC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C12H18N2O6/c1-3-13-9(15)7-14-10(16)8-20-12(18)6-5-11(17)19-4-2/h5-6H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)/b6-5+
InChIKeyZUMSZLYGZOAMIF-AATRIKPKSA-N
MW286.28 g/mol
LogP-1.10
Rot. Bonds8

About 1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 9015305) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate
PubChem CID9015305
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate
SMILESCCNC(=O)CNC(=O)COC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C12H18N2O6/c1-3-13-9(15)7-14-10(16)8-20-12(18)6-5-11(17)19-4-2/h5-6H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)/b6-5+
InChIKeyZUMSZLYGZOAMIF-AATRIKPKSA-N
XLogP-1.10
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.10
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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Related Compounds

bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate
CID 35700508
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoacetate
CID 60894132
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650239
1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
CID 7851497
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
N-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]acetamide
CID 112605003
1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate
CID 6054436
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
2-[(2-bromoacetyl)amino]-N-ethylacetamide
CID 58987159
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate (CID 9015305) is 1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate is CCNC(=O)CNC(=O)COC(=O)/C=C/C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is ZUMSZLYGZOAMIF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-3-13-9(15)7-14-10(16)8-20-12(18)6-5-11(17)19-4-2/h5-6H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)/b6-5+.
What are the key properties of 1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 286.28 g/mol, XLogP of -1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 9015305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).