[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate

C17H22ClNO3 — CID 4854954

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CC1CCCCC1
InChIInChI=1S/C17H22ClNO3/c1-12-7-8-14(18)10-15(12)19-16(20)11-22-17(21)9-13-5-3-2-4-6-13/h7-8,10,13H,2-6,9,11H2,1H3,(H,19,20)
InChIKeyLDNMYENTMQSETH-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.10
Rot. Bonds5

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate (PubChem CID 4854954) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate
PubChem CID4854954
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CC1CCCCC1
InChIInChI=1S/C17H22ClNO3/c1-12-7-8-14(18)10-15(12)19-16(20)11-22-17(21)9-13-5-3-2-4-6-13/h7-8,10,13H,2-6,9,11H2,1H3,(H,19,20)
InChIKeyLDNMYENTMQSETH-UHFFFAOYSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-methoxyacetamide
CID 795634
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2431096
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 3966473
[2-(3-Chloro-4-methylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863733
3-(7-Chloro-2-oxo-3-phenyl-1,2-dihydro-quinolin-4-yl)-propionic acid methyl ester
CID 10497454
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080
N-(5-chloro-2-methylphenyl)-2-ethoxyacetamide
CID 1731788
[2-(4-Methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2335004
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2335922
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2355202
[2-(4-Ethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2356404
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2359467

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate (CID 4854954) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate is Cc1ccc(Cl)cc1NC(=O)COC(=O)CC1CCCCC1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate?
The InChIKey is LDNMYENTMQSETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-12-7-8-14(18)10-15(12)19-16(20)11-22-17(21)9-13-5-3-2-4-6-13/h7-8,10,13H,2-6,9,11H2,1H3,(H,19,20).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate has a molecular weight of 323.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate is sourced from PubChem (CID 4854954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).