bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate

C23H24N2O6 — CID 6391584

IUPACbis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OCC(=O)NCc1ccccc1)C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C23H24N2O6/c1-17(23(29)31-16-21(27)25-14-19-10-6-3-7-11-19)12-22(28)30-15-20(26)24-13-18-8-4-2-5-9-18/h2-12H,13-16H2,1H3,(H,24,26)(H,25,27)/b17-12+
InChIKeyITKQFGQTDMNLDY-SFQUDFHCSA-N
MW424.45 g/mol
LogP1.65
Rot. Bonds10

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

bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate (PubChem CID 6391584) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate
PubChem CID6391584
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namebis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OCC(=O)NCc1ccccc1)C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C23H24N2O6/c1-17(23(29)31-16-21(27)25-14-19-10-6-3-7-11-19)12-22(28)30-15-20(26)24-13-18-8-4-2-5-9-18/h2-12H,13-16H2,1H3,(H,24,26)(H,25,27)/b17-12+
InChIKeyITKQFGQTDMNLDY-SFQUDFHCSA-N
XLogP1.65
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The IUPAC name of bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate (CID 6391584) is bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate.
What is the SMILES notation for bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The canonical SMILES for bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate is C/C(=C\C(=O)OCC(=O)NCc1ccccc1)C(=O)OCC(=O)NCc1ccccc1.
What is the InChIKey of bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate?
The InChIKey is ITKQFGQTDMNLDY-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-17(23(29)31-16-21(27)25-14-19-10-6-3-7-11-19)12-22(28)30-15-20(26)24-13-18-8-4-2-5-9-18/h2-12H,13-16H2,1H3,(H,24,26)(H,25,27)/b17-12+.
What are the key properties of bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate?
bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate has a molecular weight of 424.45 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 6391584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).