diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate

C22H40N2O10 — CID 90442138

IUPACdiethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate
SMILESCCOC(=O)CC(NCCOCCOCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40N2O10/c1-5-31-19(25)15-17(21(27)33-7-3)23-9-11-29-13-14-30-12-10-24-18(22(28)34-8-4)16-20(26)32-6-2/h17-18,23-24H,5-16H2,1-4H3
InChIKeyAFTJNRASHVZIRS-UHFFFAOYSA-N
MW492.57 g/mol
LogP-0.03
Rot. Bonds21

About diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate

diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate (PubChem CID 90442138) has the molecular formula C22H40N2O10 and a molecular weight of 492.57 g/mol. Its IUPAC name is diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate
PubChem CID90442138
Molecular FormulaC22H40N2O10
Molecular Weight492.57 g/mol
Exact Mass492.27
IUPAC Namediethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate
SMILESCCOC(=O)CC(NCCOCCOCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40N2O10/c1-5-31-19(25)15-17(21(27)33-7-3)23-9-11-29-13-14-30-12-10-24-18(22(28)34-8-4)16-20(26)32-6-2/h17-18,23-24H,5-16H2,1-4H3
InChIKeyAFTJNRASHVZIRS-UHFFFAOYSA-N
XLogP-0.03
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate with MolForge

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Related Compounds

Aspartic acid, N,N'-(2-methyl-1,5-pentanediyl)bis-, 1,1',4,4'-tetraethyl ester
CID 59677930
Aspartic acid, N,N'-(2-methyl-1,5-pentanediyl)bis-, tetraethyl ester
CID 44149873
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetraethyl ester
CID 44145277
7,10-Dioxa-3,14-diazahexadecane-1,2,15,16-tetracarboxylic acid, 1,2,15,16-tetraethyl ester
CID 57350411
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetrabutyl ester
CID 44149797
1,1',4,4'-Tetrabutyl N,N'-1,6-hexanediylbis[aspartate]
CID 73557357
Acetylcholine-aspartate
CID 118978162
N-(3-Triethoxysilylpropyl) aspartic acid diethyl ester
CID 15857772
Diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate
CID 23381927
2-[2-[2-[2-[[1-Carboxy-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]ethoxy]ethoxy]ethylamino]butanedioic acid
CID 142578875
2-[2-[2-[2-(1,2-Dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 175787419
Dimethyl 2-(propan-2-ylamino)butanedioate
CID 22937726

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate?
The IUPAC name of diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate (CID 90442138) is diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate.
What is the SMILES notation for diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate?
The canonical SMILES for diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate is CCOC(=O)CC(NCCOCCOCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate?
The InChIKey is AFTJNRASHVZIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O10/c1-5-31-19(25)15-17(21(27)33-7-3)23-9-11-29-13-14-30-12-10-24-18(22(28)34-8-4)16-20(26)32-6-2/h17-18,23-24H,5-16H2,1-4H3.
What are the key properties of diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate?
diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate has a molecular weight of 492.57 g/mol, XLogP of -0.03, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate is sourced from PubChem (CID 90442138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).