[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate

C18H22ClNO4 — CID 55443861

IUPAC[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C18H22ClNO4/c1-3-17(23)24-12-16(22)20(2)18(11-7-6-10-15(18)21)13-8-4-5-9-14(13)19/h4-5,8-9H,3,6-7,10-12H2,1-2H3
InChIKeyGGWPPXMZQDYDID-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.09
Rot. Bonds5

About [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate (PubChem CID 55443861) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
PubChem CID55443861
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C18H22ClNO4/c1-3-17(23)24-12-16(22)20(2)18(11-7-6-10-15(18)21)13-8-4-5-9-14(13)19/h4-5,8-9H,3,6-7,10-12H2,1-2H3
InChIKeyGGWPPXMZQDYDID-UHFFFAOYSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 43012864
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 42921185
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 46641953
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-4-(dimethylamino)-N-methylbutanamide
CID 175063270
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42921189
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate
CID 43034041
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 24521817
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 46642129
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 24521772
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 24521666

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate?
The IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate (CID 55443861) is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate?
The InChIKey is GGWPPXMZQDYDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-3-17(23)24-12-16(22)20(2)18(11-7-6-10-15(18)21)13-8-4-5-9-14(13)19/h4-5,8-9H,3,6-7,10-12H2,1-2H3.
What are the key properties of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate?
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate has a molecular weight of 351.83 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate is sourced from PubChem (CID 55443861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).