diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate

C22H40N2O8 — CID 23381927

IUPACdiethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate
SMILESCCOC(=O)CC(NCCCCCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40N2O8/c1-5-29-19(25)15-17(21(27)31-7-3)23-13-11-9-10-12-14-24-18(22(28)32-8-4)16-20(26)30-6-2/h17-18,23-24H,5-16H2,1-4H3
InChIKeyWANPZOLZCYWUTE-UHFFFAOYSA-N
MW460.57 g/mol
LogP1.50
Rot. Bonds19

About diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate

diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate (PubChem CID 23381927) has the molecular formula C22H40N2O8 and a molecular weight of 460.57 g/mol. Its IUPAC name is diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate
PubChem CID23381927
Molecular FormulaC22H40N2O8
Molecular Weight460.57 g/mol
Exact Mass460.28
IUPAC Namediethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate
SMILESCCOC(=O)CC(NCCCCCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H40N2O8/c1-5-29-19(25)15-17(21(27)31-7-3)23-13-11-9-10-12-14-24-18(22(28)32-8-4)16-20(26)30-6-2/h17-18,23-24H,5-16H2,1-4H3
InChIKeyWANPZOLZCYWUTE-UHFFFAOYSA-N
XLogP1.50
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
1,4-Dimethyl N-octadecyl-L-aspartate
CID 21118768
Acetylcholine-aspartate
CID 118978162
Dimethyl N-octadecylaspartate
CID 111342
Dimethyl 2-(cyclopentylamino)butanedioate
CID 70090764
Dimethyl 2-(cyclohexylamino)butanedioate
CID 101893027
diethyl (2S)-2-[[5-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane
CID 74934607

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate?
The IUPAC name of diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate (CID 23381927) is diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate.
What is the SMILES notation for diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate?
The canonical SMILES for diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate is CCOC(=O)CC(NCCCCCCNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate?
The InChIKey is WANPZOLZCYWUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O8/c1-5-29-19(25)15-17(21(27)31-7-3)23-13-11-9-10-12-14-24-18(22(28)32-8-4)16-20(26)30-6-2/h17-18,23-24H,5-16H2,1-4H3.
What are the key properties of diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate?
diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate has a molecular weight of 460.57 g/mol, XLogP of 1.50, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate is sourced from PubChem (CID 23381927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).