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

C17H22BrNO3 — CID 7751571

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CCC1CCCC1
InChIInChI=1S/C17H22BrNO3/c1-12-10-14(18)7-8-15(12)19-16(20)11-22-17(21)9-6-13-4-2-3-5-13/h7-8,10,13H,2-6,9,11H2,1H3,(H,19,20)
InChIKeyPPZHYTUAMILNEK-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.21
Rot. Bonds6

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

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 7751571) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID7751571
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CCC1CCCC1
InChIInChI=1S/C17H22BrNO3/c1-12-10-14(18)7-8-15(12)19-16(20)11-22-17(21)9-6-13-4-2-3-5-13/h7-8,10,13H,2-6,9,11H2,1H3,(H,19,20)
InChIKeyPPZHYTUAMILNEK-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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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate
CID 46794459
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815750
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751589
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2521687
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751603
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2435257
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2335761
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-bromo-2-methylanilino)-4-oxobutanoate
CID 3446480
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17261812
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 9067614
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 9197040

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate (CID 7751571) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate is Cc1cc(Br)ccc1NC(=O)COC(=O)CCC1CCCC1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is PPZHYTUAMILNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-12-10-14(18)7-8-15(12)19-16(20)11-22-17(21)9-6-13-4-2-3-5-13/h7-8,10,13H,2-6,9,11H2,1H3,(H,19,20).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate?
[2-(4-bromo-2-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-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 7751571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).