[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate

C24H26ClNO5 — CID 43012864

IUPAC[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1
InChIInChI=1S/C24H26ClNO5/c1-26(22(28)16-31-23(29)15-17-10-12-18(30-2)13-11-17)24(14-6-5-9-21(24)27)19-7-3-4-8-20(19)25/h3-4,7-8,10-13H,5-6,9,14-16H2,1-2H3
InChIKeyTWEBVHVMHUQBLK-UHFFFAOYSA-N
MW443.93 g/mol
LogP3.93
Rot. Bonds7

About [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate (PubChem CID 43012864) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
PubChem CID43012864
Molecular FormulaC24H26ClNO5
Molecular Weight443.93 g/mol
Exact Mass443.15
IUPAC Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1
InChIInChI=1S/C24H26ClNO5/c1-26(22(28)16-31-23(29)15-17-10-12-18(30-2)13-11-17)24(14-6-5-9-21(24)27)19-7-3-4-8-20(19)25/h3-4,7-8,10-13H,5-6,9,14-16H2,1-2H3
InChIKeyTWEBVHVMHUQBLK-UHFFFAOYSA-N
XLogP3.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
[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] 2-fluoro-4-methoxybenzoate
CID 24521666
[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
[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-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 46642129
[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
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-4-(dimethylamino)-N-methylbutanamide
CID 175063270
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
CID 158267948

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate (CID 43012864) is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1.
What is the InChIKey of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is TWEBVHVMHUQBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-26(22(28)16-31-23(29)15-17-10-12-18(30-2)13-11-17)24(14-6-5-9-21(24)27)19-7-3-4-8-20(19)25/h3-4,7-8,10-13H,5-6,9,14-16H2,1-2H3.
What are the key properties of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 443.93 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 43012864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).