[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C20H22BrNO6 — CID 2334921

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc(OC)c1OC
InChIInChI=1S/C20H22BrNO6/c1-12-7-14(5-6-15(12)21)22-18(23)11-28-19(24)10-13-8-16(25-2)20(27-4)17(9-13)26-3/h5-9H,10-11H2,1-4H3,(H,22,23)
InChIKeyBXWAWPBRSWCBSK-UHFFFAOYSA-N
MW452.30 g/mol
LogP3.51
Rot. Bonds8

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 2334921) has the molecular formula C20H22BrNO6 and a molecular weight of 452.30 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID2334921
Molecular FormulaC20H22BrNO6
Molecular Weight452.30 g/mol
Exact Mass451.06
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc(OC)c1OC
InChIInChI=1S/C20H22BrNO6/c1-12-7-14(5-6-15(12)21)22-18(23)11-28-19(24)10-13-8-16(25-2)20(27-4)17(9-13)26-3/h5-9H,10-11H2,1-4H3,(H,22,23)
InChIKeyBXWAWPBRSWCBSK-UHFFFAOYSA-N
XLogP3.51
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573563
2-(4-bromo-3-methylanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26508863
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2388095
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573629
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3907126
2-methyl-4-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 119240417
methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695168
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991388
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2433645
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 42963634
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706297

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 2334921) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc(OC)c1OC.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is BXWAWPBRSWCBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO6/c1-12-7-14(5-6-15(12)21)22-18(23)11-28-19(24)10-13-8-16(25-2)20(27-4)17(9-13)26-3/h5-9H,10-11H2,1-4H3,(H,22,23).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 452.30 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 2334921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).