[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate

C25H26ClN3O6 — CID 42976907

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C25H26ClN3O6/c1-2-33-22-12-17(7-9-21(22)34-16-24(31)29-10-4-3-5-11-29)25(32)35-15-23(30)28-19-8-6-18(14-27)20(26)13-19/h6-9,12-13H,2-5,10-11,15-16H2,1H3,(H,28,30)
InChIKeyUAXSVEAOTOIONM-UHFFFAOYSA-N
MW499.95 g/mol
LogP3.80
Rot. Bonds9

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate (PubChem CID 42976907) has the molecular formula C25H26ClN3O6 and a molecular weight of 499.95 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
PubChem CID42976907
Molecular FormulaC25H26ClN3O6
Molecular Weight499.95 g/mol
Exact Mass499.15
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C25H26ClN3O6/c1-2-33-22-12-17(7-9-21(22)34-16-24(31)29-10-4-3-5-11-29)25(32)35-15-23(30)28-19-8-6-18(14-27)20(26)13-19/h6-9,12-13H,2-5,10-11,15-16H2,1H3,(H,28,30)
InChIKeyUAXSVEAOTOIONM-UHFFFAOYSA-N
XLogP3.80
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 26087154
propyl 4-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]amino]benzoate
CID 26199007
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 4833820
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 55336527
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 55674381
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856589
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-(2,6-dichloroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381928
[2-(3,4-diethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715006
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate (CID 42976907) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate is CCOc1cc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The InChIKey is UAXSVEAOTOIONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6/c1-2-33-22-12-17(7-9-21(22)34-16-24(31)29-10-4-3-5-11-29)25(32)35-15-23(30)28-19-8-6-18(14-27)20(26)13-19/h6-9,12-13H,2-5,10-11,15-16H2,1H3,(H,28,30).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate has a molecular weight of 499.95 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate is sourced from PubChem (CID 42976907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).