ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate

C15H27N3O6 — CID 10497707

IUPACethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate
SMILESCCOC(=O)CN1CN(CC(=O)OCC)CN(CC(=O)OCC)C1
InChIInChI=1S/C15H27N3O6/c1-4-22-13(19)7-16-10-17(8-14(20)23-5-2)12-18(11-16)9-15(21)24-6-3/h4-12H2,1-3H3
InChIKeyORZGBHNJZSALRU-UHFFFAOYSA-N
MW345.40 g/mol
LogP-0.53
Rot. Bonds9

About ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate

ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate (PubChem CID 10497707) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate
PubChem CID10497707
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Nameethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate
SMILESCCOC(=O)CN1CN(CC(=O)OCC)CN(CC(=O)OCC)C1
InChIInChI=1S/C15H27N3O6/c1-4-22-13(19)7-16-10-17(8-14(20)23-5-2)12-18(11-16)9-15(21)24-6-3/h4-12H2,1-3H3
InChIKeyORZGBHNJZSALRU-UHFFFAOYSA-N
XLogP-0.53
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,4-Piperazinediacetic acid, diethyl ester
CID 142460
Ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 14956737
Ethyl 2-[methyl(morpholine-4-carbonyl)amino]acetate
CID 10014074
1,3,5-Tris[(s)-1'-(methoxycarbonyl)ethyl]-1,3,5-triazinane
CID 155288931
2-(Diethylamino)ethyl 2-morpholin-4-ylacetate
CID 3053862
Diethyl-methyl-[2-[2-(4-methylmorpholin-4-ium-4-yl)acetyl]oxyethyl]azanium
CID 3053864
Ethyl 2,2-bis(dimethylamino)acetate
CID 11480748
2,2-Dimorpholin-4-ylacetic acid
CID 12864794
Propyl 2-[3,5-bis(2-oxo-2-propoxyethyl)-1,3,5-triazinan-1-yl]acetate
CID 13255233
Ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]acetate
CID 13431241
1,3,5-Tricarbomethoxymethylhexahydro-1,3,5-triazine
CID 13620617
Methyl 2,2-dimorpholinoacetate
CID 14087944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate (CID 10497707) is ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate is CCOC(=O)CN1CN(CC(=O)OCC)CN(CC(=O)OCC)C1.
What is the InChIKey of ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate?
The InChIKey is ORZGBHNJZSALRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-4-22-13(19)7-16-10-17(8-14(20)23-5-2)12-18(11-16)9-15(21)24-6-3/h4-12H2,1-3H3.
What are the key properties of ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate?
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate has a molecular weight of 345.40 g/mol, XLogP of -0.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 10497707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).