ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone

C21H46N2O5 — CID 142506690

IUPACethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone
SMILESCC.CC.CC.CC(=O)N1CCOC(C)C1.CCOC(=O)N1CCOC(C)C1
InChIInChI=1S/C8H15NO3.C7H13NO2.3C2H6/c1-3-11-8(10)9-4-5-12-7(2)6-9;1-6-5-8(7(2)9)3-4-10-6;3*1-2/h7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;3*1-2H3
InChIKeyFEIVZDZEAGHECG-UHFFFAOYSA-N
MW406.61 g/mol
LogP4.20
Rot. Bonds1

About ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone

ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone (PubChem CID 142506690) has the molecular formula C21H46N2O5 and a molecular weight of 406.61 g/mol. Its IUPAC name is ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Nameethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone
PubChem CID142506690
Molecular FormulaC21H46N2O5
Molecular Weight406.61 g/mol
Exact Mass406.34
IUPAC Nameethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone
SMILESCC.CC.CC.CC(=O)N1CCOC(C)C1.CCOC(=O)N1CCOC(C)C1
InChIInChI=1S/C8H15NO3.C7H13NO2.3C2H6/c1-3-11-8(10)9-4-5-12-7(2)6-9;1-6-5-8(7(2)9)3-4-10-6;3*1-2/h7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;3*1-2H3
InChIKeyFEIVZDZEAGHECG-UHFFFAOYSA-N
XLogP4.20
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-methylmorpholin-4-yl)-2-oxoacetate
CID 60893749
2-methylmorpholine-4-carboperoxoic acid
CID 175134730
ethyl 2,4-dimethyl-5-(2-methylmorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51293161
(2S)-2-methylmorpholine-4-carbonyl chloride
CID 151798222
N-ethyl-N,2-dimethylmorpholine-4-carboxamide
CID 116653749
tert-butyl 2-(2-ethoxyprop-2-enoyl)morpholine-4-carboxylate
CID 162741113
1-(2-propylmorpholin-4-yl)ethanone
CID 89170982
2-amino-2-methyl-1-(2-methylmorpholin-4-yl)pentan-1-one
CID 60848917
ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
4-acetylmorpholine-2-carboxylic acid;ethane
CID 144675076
ethyl 2-(2-methylphenyl)morpholine-4-carboxylate
CID 71684137
(2-aminocyclopropyl)-(2-methylmorpholin-4-yl)methanone
CID 114995835

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone?
The IUPAC name of ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone (CID 142506690) is ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone.
What is the SMILES notation for ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone?
The canonical SMILES for ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone is CC.CC.CC.CC(=O)N1CCOC(C)C1.CCOC(=O)N1CCOC(C)C1.
What is the InChIKey of ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone?
The InChIKey is FEIVZDZEAGHECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3.C7H13NO2.3C2H6/c1-3-11-8(10)9-4-5-12-7(2)6-9;1-6-5-8(7(2)9)3-4-10-6;3*1-2/h7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;3*1-2H3.
What are the key properties of ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone?
ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone has a molecular weight of 406.61 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-methylmorpholine-4-carboxylate;1-(2-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 142506690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).