[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

C13H16BrNO5 — CID 8634729

IUPAC[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)NC)cc1OC
InChIInChI=1S/C13H16BrNO5/c1-4-19-12-9(14)5-8(6-10(12)18-3)13(17)20-7-11(16)15-2/h5-6H,4,7H2,1-3H3,(H,15,16)
InChIKeyWTTMDUWBFYGUTK-UHFFFAOYSA-N
MW346.18 g/mol
LogP1.76
Rot. Bonds6

About [2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 8634729) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID8634729
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Name[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)NC)cc1OC
InChIInChI=1S/C13H16BrNO5/c1-4-19-12-9(14)5-8(6-10(12)18-3)13(17)20-7-11(16)15-2/h5-6H,4,7H2,1-3H3,(H,15,16)
InChIKeyWTTMDUWBFYGUTK-UHFFFAOYSA-N
XLogP1.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848079
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634730
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 18777292
(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55324785
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7456674
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 42091719
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446
[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 3269803
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35794749

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 8634729) is [2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCC(=O)NC)cc1OC.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is WTTMDUWBFYGUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-4-19-12-9(14)5-8(6-10(12)18-3)13(17)20-7-11(16)15-2/h5-6H,4,7H2,1-3H3,(H,15,16).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 346.18 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 8634729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).