[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate

C18H18BrNO5 — CID 7726160

IUPAC[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(Br)c2)c1OC
InChIInChI=1S/C18H18BrNO5/c1-11-7-8-12(9-14(11)19)20-16(21)10-25-18(22)13-5-4-6-15(23-2)17(13)24-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyPUXZTCMKGLIXSR-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.57
Rot. Bonds6

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

[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 7726160) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID7726160
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(Br)c2)c1OC
InChIInChI=1S/C18H18BrNO5/c1-11-7-8-12(9-14(11)19)20-16(21)10-25-18(22)13-5-4-6-15(23-2)17(13)24-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyPUXZTCMKGLIXSR-UHFFFAOYSA-N
XLogP3.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 46924880
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503716
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503695
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 9454754
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578358
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
2-(2,3-dimethoxyphenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 112978425
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715032

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate (CID 7726160) is [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(Br)c2)c1OC.
What is the InChIKey of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is PUXZTCMKGLIXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-11-7-8-12(9-14(11)19)20-16(21)10-25-18(22)13-5-4-6-15(23-2)17(13)24-3/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 408.25 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 7726160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).