ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate

C13H16BrNO5 — CID 47257365

IUPACethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(OC)cc(Br)c1OC
InChIInChI=1S/C13H16BrNO5/c1-4-20-11(16)7-15-13(17)9-5-8(18-2)6-10(14)12(9)19-3/h5-6H,4,7H2,1-3H3,(H,15,17)
InChIKeyMUFPUUBGWSUHQD-UHFFFAOYSA-N
MW346.18 g/mol
LogP1.76
Rot. Bonds6

About ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate

ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate (PubChem CID 47257365) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate
PubChem CID47257365
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Nameethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(OC)cc(Br)c1OC
InChIInChI=1S/C13H16BrNO5/c1-4-20-11(16)7-15-13(17)9-5-8(18-2)6-10(14)12(9)19-3/h5-6H,4,7H2,1-3H3,(H,15,17)
InChIKeyMUFPUUBGWSUHQD-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

3-bromo-N,2,5-trimethoxybenzamide
CID 60713137
3-bromo-2,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 24625138
3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843728
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide
CID 107844964
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide
CID 106179978
ethyl 2-[(2-fluoro-4-methoxybenzoyl)amino]acetate
CID 87037221
3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide
CID 24638571
ethyl 2-[(2,3,4-trimethoxybenzoyl)amino]acetate
CID 60816133
ethyl 2-[(2-bromo-5-fluorobenzoyl)amino]acetate
CID 47257275
3-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,5-dimethoxybenzamide
CID 80717764
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate (CID 47257365) is ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate is CCOC(=O)CNC(=O)c1cc(OC)cc(Br)c1OC.
What is the InChIKey of ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is MUFPUUBGWSUHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-4-20-11(16)7-15-13(17)9-5-8(18-2)6-10(14)12(9)19-3/h5-6H,4,7H2,1-3H3,(H,15,17).
What are the key properties of ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate?
ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate 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 ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 47257365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).