diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate

C20H36N2O10 — CID 90442137

IUPACdiethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate
SMILESCCOC(=O)CC(NCOCCOCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H36N2O10/c1-5-29-17(23)11-15(19(25)31-7-3)21-13-27-9-10-28-14-22-16(20(26)32-8-4)12-18(24)30-6-2/h15-16,21-22H,5-14H2,1-4H3
InChIKeyDTDVVUCLXIJNEA-UHFFFAOYSA-N
MW464.51 g/mol
LogP-0.12
Rot. Bonds19

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

diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate (PubChem CID 90442137) has the molecular formula C20H36N2O10 and a molecular weight of 464.51 g/mol. Its IUPAC name is diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate
PubChem CID90442137
Molecular FormulaC20H36N2O10
Molecular Weight464.51 g/mol
Exact Mass464.24
IUPAC Namediethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate
SMILESCCOC(=O)CC(NCOCCOCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H36N2O10/c1-5-29-17(23)11-15(19(25)31-7-3)21-13-27-9-10-28-14-22-16(20(26)32-8-4)12-18(24)30-6-2/h15-16,21-22H,5-14H2,1-4H3
InChIKeyDTDVVUCLXIJNEA-UHFFFAOYSA-N
XLogP-0.12
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 5-0.12
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

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
Diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate
CID 23381927
Diethyl methylaspartate
CID 18738698
Diethyl 2-(ethylamino)butanedioate
CID 54398239
Diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate
CID 57314000
4-O-[6-[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
CID 58785263
4-O-[6-[3-(butylamino)-4-methoxy-4-oxobutanoyl]oxyhexyl] 1-O-methyl 2-(butylamino)butanedioate
CID 58785279
bis(2-methylpropyl) (2S)-2-[2-[[(2S)-1,4-bis(2-methylpropoxy)-1,4-dioxobutan-2-yl]amino]ethylamino]butanedioate
CID 59884267

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate?
The IUPAC name of diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate (CID 90442137) is diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate.
What is the SMILES notation for diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate?
The canonical SMILES for diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate is CCOC(=O)CC(NCOCCOCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate?
The InChIKey is DTDVVUCLXIJNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O10/c1-5-29-17(23)11-15(19(25)31-7-3)21-13-27-9-10-28-14-22-16(20(26)32-8-4)12-18(24)30-6-2/h15-16,21-22H,5-14H2,1-4H3.
What are the key properties of diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate?
diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate has a molecular weight of 464.51 g/mol, XLogP of -0.12, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate is sourced from PubChem (CID 90442137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).