[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate

C17H22ClNO3 — CID 7751589

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Cl)c1
InChIInChI=1S/C17H22ClNO3/c1-12-6-8-15(14(18)10-12)19-16(20)11-22-17(21)9-7-13-4-2-3-5-13/h6,8,10,13H,2-5,7,9,11H2,1H3,(H,19,20)
InChIKeyITAPZXKMMVOTFP-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.10
Rot. Bonds6

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 7751589) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID7751589
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Cl)c1
InChIInChI=1S/C17H22ClNO3/c1-12-6-8-15(14(18)10-12)19-16(20)11-22-17(21)9-7-13-4-2-3-5-13/h6,8,10,13H,2-5,7,9,11H2,1H3,(H,19,20)
InChIKeyITAPZXKMMVOTFP-UHFFFAOYSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

[2-(2,4-dichloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751603
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547362
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751571
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2521687
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963223
[2-(3-chloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2386731
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815750
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2617312
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2335761
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2507011
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2435257

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate (CID 7751589) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate is Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is ITAPZXKMMVOTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-12-6-8-15(14(18)10-12)19-16(20)11-22-17(21)9-7-13-4-2-3-5-13/h6,8,10,13H,2-5,7,9,11H2,1H3,(H,19,20).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 323.82 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 7751589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).