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

C16H20ClNO3 — CID 2094205

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate
SMILESCc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-11-6-7-13(9-14(11)17)18-15(19)10-21-16(20)8-12-4-2-3-5-12/h6-7,9,12H,2-5,8,10H2,1H3,(H,18,19)
InChIKeyGVGDOADEQOTDDW-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.71
Rot. Bonds5

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

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate (PubChem CID 2094205) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate
PubChem CID2094205
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate
SMILESCc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-11-6-7-13(9-14(11)17)18-15(19)10-21-16(20)8-12-4-2-3-5-12/h6-7,9,12H,2-5,8,10H2,1H3,(H,18,19)
InChIKeyGVGDOADEQOTDDW-UHFFFAOYSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate (CID 2094205) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate is Cc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate?
The InChIKey is GVGDOADEQOTDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11-6-7-13(9-14(11)17)18-15(19)10-21-16(20)8-12-4-2-3-5-12/h6-7,9,12H,2-5,8,10H2,1H3,(H,18,19).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate has a molecular weight of 309.79 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-cyclopentylacetate is sourced from PubChem (CID 2094205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).