bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate

C17H30N4O6 — CID 155284903

IUPACbis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OCC(=O)NCCN(C)C)C(=O)OCC(=O)NCCN(C)C
InChIInChI=1S/C17H30N4O6/c1-13(17(25)27-12-15(23)19-7-9-21(4)5)10-16(24)26-11-14(22)18-6-8-20(2)3/h10H,6-9,11-12H2,1-5H3,(H,18,22)(H,19,23)/b13-10+
InChIKeyMZEXLKCRFXWXCF-JLHYYAGUSA-N
MW386.45 g/mol
LogP-1.63
Rot. Bonds12

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

bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate (PubChem CID 155284903) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
PubChem CID155284903
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Namebis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OCC(=O)NCCN(C)C)C(=O)OCC(=O)NCCN(C)C
InChIInChI=1S/C17H30N4O6/c1-13(17(25)27-12-15(23)19-7-9-21(4)5)10-16(24)26-11-14(22)18-6-8-20(2)3/h10H,6-9,11-12H2,1-5H3,(H,18,22)(H,19,23)/b13-10+
InChIKeyMZEXLKCRFXWXCF-JLHYYAGUSA-N
XLogP-1.63
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The IUPAC name of bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate (CID 155284903) is bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate.
What is the SMILES notation for bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The canonical SMILES for bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate is C/C(=C\C(=O)OCC(=O)NCCN(C)C)C(=O)OCC(=O)NCCN(C)C.
What is the InChIKey of bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The InChIKey is MZEXLKCRFXWXCF-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H30N4O6/c1-13(17(25)27-12-15(23)19-7-9-21(4)5)10-16(24)26-11-14(22)18-6-8-20(2)3/h10H,6-9,11-12H2,1-5H3,(H,18,22)(H,19,23)/b13-10+.
What are the key properties of bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate?
bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate has a molecular weight of 386.45 g/mol, XLogP of -1.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 155284903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).