[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate

C21H24BrNO4 — CID 2443222

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(OCCC(C)C)cc2)c(Br)c1
InChIInChI=1S/C21H24BrNO4/c1-14(2)10-11-26-17-7-5-16(6-8-17)21(25)27-13-20(24)23-19-9-4-15(3)12-18(19)22/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,24)
InChIKeyLDNHKQKASJSCLI-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.98
Rot. Bonds8

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

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate (PubChem CID 2443222) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
PubChem CID2443222
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(OCCC(C)C)cc2)c(Br)c1
InChIInChI=1S/C21H24BrNO4/c1-14(2)10-11-26-17-7-5-16(6-8-17)21(25)27-13-20(24)23-19-9-4-15(3)12-18(19)22/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,24)
InChIKeyLDNHKQKASJSCLI-UHFFFAOYSA-N
XLogP4.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
CID 34569554
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 42966092
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate
CID 8863143
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211570
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
N-(2-bromo-4-methylphenyl)-3-(3-methylbutoxy)benzamide
CID 54784402
N-(2-bromo-4-methylphenyl)-4-(4-methylphenoxy)butanamide
CID 7695554
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535996

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate (CID 2443222) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(OCCC(C)C)cc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
The InChIKey is LDNHKQKASJSCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-14(2)10-11-26-17-7-5-16(6-8-17)21(25)27-13-20(24)23-19-9-4-15(3)12-18(19)22/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,24).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate has a molecular weight of 434.33 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 2443222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).