[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate

C20H21BrN2O7 — CID 27110749

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2C)cc(OC)c1OCC(N)=O
InChIInChI=1S/C20H21BrN2O7/c1-11-6-13(21)4-5-14(11)23-18(25)10-30-20(26)12-7-15(27-2)19(16(8-12)28-3)29-9-17(22)24/h4-8H,9-10H2,1-3H3,(H2,22,24)(H,23,25)
InChIKeyUAJVQMUCZFLWRH-UHFFFAOYSA-N
MW481.30 g/mol
LogP2.43
Rot. Bonds9

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate (PubChem CID 27110749) has the molecular formula C20H21BrN2O7 and a molecular weight of 481.30 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
PubChem CID27110749
Molecular FormulaC20H21BrN2O7
Molecular Weight481.30 g/mol
Exact Mass480.05
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2C)cc(OC)c1OCC(N)=O
InChIInChI=1S/C20H21BrN2O7/c1-11-6-13(21)4-5-14(11)23-18(25)10-30-20(26)12-7-15(27-2)19(16(8-12)28-3)29-9-17(22)24/h4-8H,9-10H2,1-3H3,(H2,22,24)(H,23,25)
InChIKeyUAJVQMUCZFLWRH-UHFFFAOYSA-N
XLogP2.43
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate with MolForge

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501258
[2-(4-methoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110421
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
4-(2-amino-2-oxoethoxy)-N-(2,4-dimethylphenyl)-3,5-dimethoxybenzamide
CID 9243234
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628190
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501031
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110416
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013449
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
ethyl 4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]benzoate
CID 34568390

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate (CID 27110749) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2C)cc(OC)c1OCC(N)=O.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
The InChIKey is UAJVQMUCZFLWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O7/c1-11-6-13(21)4-5-14(11)23-18(25)10-30-20(26)12-7-15(27-2)19(16(8-12)28-3)29-9-17(22)24/h4-8H,9-10H2,1-3H3,(H2,22,24)(H,23,25).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate has a molecular weight of 481.30 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate is sourced from PubChem (CID 27110749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).