4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate

C37H44N2O14 — CID 145086176

IUPAC4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C19H23NO7.C18H21NO7/c1-4-26-18(23)13-20(12-15-8-6-5-7-9-15)19(24)14(2)27-17(22)11-10-16(21)25-3;1-3-25-18(23)12-19(11-14-7-5-4-6-8-14)15(20)13-26-17(22)10-9-16(21)24-2/h5-11,14H,4,12-13H2,1-3H3;4-10H,3,11-13H2,1-2H3/b11-10+;10-9+
InChIKeyIHEZIFHAWOBULU-JMYADWIPSA-N
MW740.76 g/mol
LogP2.09
Rot. Bonds18

About 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 145086176) has the molecular formula C37H44N2O14 and a molecular weight of 740.76 g/mol. Its IUPAC name is 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID145086176
Molecular FormulaC37H44N2O14
Molecular Weight740.76 g/mol
Exact Mass740.28
IUPAC Name4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OC
InChIInChI=1S/C19H23NO7.C18H21NO7/c1-4-26-18(23)13-20(12-15-8-6-5-7-9-15)19(24)14(2)27-17(22)11-10-16(21)25-3;1-3-25-18(23)12-19(11-14-7-5-4-6-8-14)15(20)13-26-17(22)10-9-16(21)24-2/h5-11,14H,4,12-13H2,1-3H3;4-10H,3,11-13H2,1-2H3/b11-10+;10-9+
InChIKeyIHEZIFHAWOBULU-JMYADWIPSA-N
XLogP2.09
TPSA198.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.76
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate
CID 6391584
[1-(benzylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24978657
Ethyl (dibenzylamino)(oxo)acetate
CID 4419728
2-[benzyl(ethyl)amino]ethyl (E)-3-phenylprop-2-enoate
CID 57692987
Fumaric acid, monoamide, N-benzyl-N-phenethyl-, isopropyl ester
CID 91699601
Fumaric acid, monoamide, N-benzyl-N-phenethyl-, 2-pentyl ester
CID 91699604
Methyl 2-(dibenzylamino)-2-oxoacetate
CID 115958929
methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate
CID 134853535
4-Benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione
CID 139191066
dioxidanium;zinc;bis(1-benzyl-3-ethoxycarbonyl-5-oxo-2H-pyrrol-4-olate);dihydrate
CID 168302419
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2364427
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2415772

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate (CID 145086176) is 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate is CCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is IHEZIFHAWOBULU-JMYADWIPSA-N. The full InChI is InChI=1S/C19H23NO7.C18H21NO7/c1-4-26-18(23)13-20(12-15-8-6-5-7-9-15)19(24)14(2)27-17(22)11-10-16(21)25-3;1-3-25-18(23)12-19(11-14-7-5-4-6-8-14)15(20)13-26-17(22)10-9-16(21)24-2/h5-11,14H,4,12-13H2,1-3H3;4-10H,3,11-13H2,1-2H3/b11-10+;10-9+.
What are the key properties of 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 740.76 g/mol, XLogP of 2.09, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 145086176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).