bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate

C12H18N2O6 — CID 35700508

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

About bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate

bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 35700508) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate
PubChem CID35700508
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Namebis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate
SMILESCCNC(=O)COC(=O)/C=C/C(=O)OCC(=O)NCC
InChIInChI=1S/C12H18N2O6/c1-3-13-9(15)7-19-11(17)5-6-12(18)20-8-10(16)14-4-2/h5-6H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)/b6-5+
InChIKeyCAMMBDMHOIZVMU-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'}

Analyze bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate 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

1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015305
4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529789
N-ethyl-2-[2-(ethylamino)-2-oxoethoxy]acetamide
CID 13126647
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate
CID 72529788
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
1-O-ethyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-but-2-enedioate
CID 7851497
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
2-(2-aminoethoxy)-N-ethylacetamide
CID 62343422
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650239

Frequently Asked Questions

What is the IUPAC name of bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate (CID 35700508) is bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate is CCNC(=O)COC(=O)/C=C/C(=O)OCC(=O)NCC.
What is the InChIKey of bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is CAMMBDMHOIZVMU-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-3-13-9(15)7-19-11(17)5-6-12(18)20-8-10(16)14-4-2/h5-6H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)/b6-5+.
What are the key properties of bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate?
bis[2-(ethylamino)-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 bis[2-(ethylamino)-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 35700508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).