[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate

C18H17BrN2O4 — CID 7654281

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C18H17BrN2O4/c1-11-9-14(19)5-8-16(11)21-17(23)10-25-18(24)13-3-6-15(7-4-13)20-12(2)22/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyOPFQWGKUYRPPSD-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.51
Rot. Bonds5

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 7654281) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
PubChem CID7654281
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C18H17BrN2O4/c1-11-9-14(19)5-8-16(11)21-17(23)10-25-18(24)13-3-6-15(7-4-13)20-12(2)22/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyOPFQWGKUYRPPSD-UHFFFAOYSA-N
XLogP3.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
ethyl 4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]benzoate
CID 34568390
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628190
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501258
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502889
2-(2-acetamido-5-acetylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 24534074
methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108528189
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808353
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110749

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate (CID 7654281) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is OPFQWGKUYRPPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-11-9-14(19)5-8-16(11)21-17(23)10-25-18(24)13-3-6-15(7-4-13)20-12(2)22/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 405.25 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 7654281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).