[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

C20H25ClN2O3 — CID 2353626

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C20H25ClN2O3/c1-20(2,3)15-7-4-13(5-8-15)19(25)26-12-18(24)23-17-10-16(21)9-6-14(17)11-22/h6,9-10,13,15H,4-5,7-8,12H2,1-3H3,(H,23,24)
InChIKeyDIWHPVAPDYWULB-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.55
Rot. Bonds4

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 2353626) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID2353626
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C20H25ClN2O3/c1-20(2,3)15-7-4-13(5-8-15)19(25)26-12-18(24)23-17-10-16(21)9-6-14(17)11-22/h6,9-10,13,15H,4-5,7-8,12H2,1-3H3,(H,23,24)
InChIKeyDIWHPVAPDYWULB-UHFFFAOYSA-N
XLogP4.55
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 23822377
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065408
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 3513683
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18313529
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717254
[2-(2,5-dichloroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020275
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 8708974
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829250

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (CID 2353626) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is DIWHPVAPDYWULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-20(2,3)15-7-4-13(5-8-15)19(25)26-12-18(24)23-17-10-16(21)9-6-14(17)11-22/h6,9-10,13,15H,4-5,7-8,12H2,1-3H3,(H,23,24).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 376.88 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 2353626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).