[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate

C17H22BrNO3 — CID 46794459

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CC1CCCCC1
InChIInChI=1S/C17H22BrNO3/c1-12-9-14(18)7-8-15(12)19-16(20)11-22-17(21)10-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,19,20)
InChIKeyBKZYLFNKCKFWOG-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.21
Rot. Bonds5

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate (PubChem CID 46794459) 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] 2-cyclohexylacetate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate
PubChem CID46794459
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)CC1CCCCC1
InChIInChI=1S/C17H22BrNO3/c1-12-9-14(18)7-8-15(12)19-16(20)11-22-17(21)10-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,19,20)
InChIKeyBKZYLFNKCKFWOG-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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] 3-cyclopentylpropanoate
CID 7751571
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815750
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2617312
N-(4-bromo-2-methylphenyl)-2-piperidin-4-ylacetamide
CID 54910115
N-(2-amino-4-bromophenyl)-2-cyclohexylacetamide
CID 43130499
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
ethyl 2-[[2-(2-cyclohexylacetyl)oxyacetyl]amino]benzoate
CID 24686043
[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495268
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-cyclopentylacetate
CID 2617337
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675
N-(4-bromo-2-methylphenyl)-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]acetamide
CID 17432748
N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate (CID 46794459) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate is Cc1cc(Br)ccc1NC(=O)COC(=O)CC1CCCCC1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate?
The InChIKey is BKZYLFNKCKFWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-12-9-14(18)7-8-15(12)19-16(20)11-22-17(21)10-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,19,20).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate has a molecular weight of 368.27 g/mol, XLogP of 4.21, 5 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] 2-cyclohexylacetate is sourced from PubChem (CID 46794459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).