[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate

C18H18BrNO4 — CID 55418016

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO4/c1-11-4-9-16(23-3)15(10-11)20-17(21)12(2)24-18(22)13-5-7-14(19)8-6-13/h4-10,12H,1-3H3,(H,20,21)
InChIKeyYXJMAPYCWZNMNJ-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.95
Rot. Bonds5

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate (PubChem CID 55418016) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
PubChem CID55418016
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
SMILESCOc1ccc(C)cc1NC(=O)C(C)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO4/c1-11-4-9-16(23-3)15(10-11)20-17(21)12(2)24-18(22)13-5-7-14(19)8-6-13/h4-10,12H,1-3H3,(H,20,21)
InChIKeyYXJMAPYCWZNMNJ-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46630134
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 40812049
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728377
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18092226
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736406
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954713
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate (CID 55418016) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate is COc1ccc(C)cc1NC(=O)C(C)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
The InChIKey is YXJMAPYCWZNMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-11-4-9-16(23-3)15(10-11)20-17(21)12(2)24-18(22)13-5-7-14(19)8-6-13/h4-10,12H,1-3H3,(H,20,21).
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate has a molecular weight of 392.25 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 55418016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).