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

C17H22BrNO3 — CID 2465861

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Br)c1
InChIInChI=1S/C17H22BrNO3/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)
InChIKeyIEJQWWVZBSWJST-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.21
Rot. Bonds6

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

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 2465861) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID2465861
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Br)c1
InChIInChI=1S/C17H22BrNO3/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)
InChIKeyIEJQWWVZBSWJST-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate (CID 2465861) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate is Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is IEJQWWVZBSWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/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-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 368.27 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 2465861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).