ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate

C24H43N3O10 — CID 630323

IUPACethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CCN(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C24H43N3O10/c1-6-33-20(28)15-25(11-13-26(16-21(29)34-7-2)17-22(30)35-8-3)12-14-27(18-23(31)36-9-4)19-24(32)37-10-5/h6-19H2,1-5H3
InChIKeyWYBMXHMYIDGANU-UHFFFAOYSA-N
MW533.62 g/mol
LogP-0.29
Rot. Bonds21

About ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate

ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate (PubChem CID 630323) has the molecular formula C24H43N3O10 and a molecular weight of 533.62 g/mol. Its IUPAC name is ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
PubChem CID630323
Molecular FormulaC24H43N3O10
Molecular Weight533.62 g/mol
Exact Mass533.29
IUPAC Nameethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CCN(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C24H43N3O10/c1-6-33-20(28)15-25(11-13-26(16-21(29)34-7-2)17-22(30)35-8-3)12-14-27(18-23(31)36-9-4)19-24(32)37-10-5/h6-19H2,1-5H3
InChIKeyWYBMXHMYIDGANU-UHFFFAOYSA-N
XLogP-0.29
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Tetramethyl ethylenediaminetetraacetate
CID 13958013
1-Piperazineacetic acid, 4-methyl-, ethyl ester
CID 206939
Ethyl N-(2-ethoxy-2-oxoethyl)-N-methylglycinate
CID 79432
Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
CID 10906130
EDTA N,N'-dimethyl ester
CID 594780
Tetraethyl 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetate
CID 5255369
Tetraethyl 1,4,8,11-Tetraazacyclotetradecane-1,4,8,11-tetraacetate
CID 14434738
Ethyl 2-{[2-(dimethylamino)ethyl](methyl)amino}acetate
CID 62013715
2-[[2-[2-Acetyloxyethyl-[2-[2-acetyloxyethyl-[2-[bis(carboxymethyl)amino]-2-oxoethyl]amino]ethyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
CID 10628749
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
CID 44336044
Egta ethyl ester
CID 127371
Diethyl 2,2'-(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)diacetate
CID 762955

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The IUPAC name of ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate (CID 630323) is ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate is CCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CCN(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The InChIKey is WYBMXHMYIDGANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O10/c1-6-33-20(28)15-25(11-13-26(16-21(29)34-7-2)17-22(30)35-8-3)12-14-27(18-23(31)36-9-4)19-24(32)37-10-5/h6-19H2,1-5H3.
What are the key properties of ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate has a molecular weight of 533.62 g/mol, XLogP of -0.29, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 630323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).