2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid

C13H16Br2N2O3 — CID 61012552

IUPAC2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)CC(=O)Nc1c(Br)cc(C)cc1Br
InChIInChI=1S/C13H16Br2N2O3/c1-3-17(7-12(19)20)6-11(18)16-13-9(14)4-8(2)5-10(13)15/h4-5H,3,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyHUGAVGIXQXYVLS-UHFFFAOYSA-N
MW408.09 g/mol
LogP2.87
Rot. Bonds6

About 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid

2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid (PubChem CID 61012552) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid
PubChem CID61012552
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)CC(=O)Nc1c(Br)cc(C)cc1Br
InChIInChI=1S/C13H16Br2N2O3/c1-3-17(7-12(19)20)6-11(18)16-13-9(14)4-8(2)5-10(13)15/h4-5H,3,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyHUGAVGIXQXYVLS-UHFFFAOYSA-N
XLogP2.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008368
2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-propylamino]acetic acid
CID 61006911
3-bromo-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 115571577
6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid
CID 54867481
2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61185909
N-(2,6-dibromo-4-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 78964623
2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-ethylamino]acetic acid
CID 54900293
N-(2,6-dibromo-4-methylphenyl)-2-(propylamino)acetamide
CID 60648396
N-(3,5-dimethylphenyl)-2-[ethyl(2-methylprop-2-enyl)amino]acetamide
CID 86976719
3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237306
N-(2,6-dibromo-4-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 54917894
ethyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 60651437

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid (CID 61012552) is 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid is CCN(CC(=O)O)CC(=O)Nc1c(Br)cc(C)cc1Br.
What is the InChIKey of 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid?
The InChIKey is HUGAVGIXQXYVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-3-17(7-12(19)20)6-11(18)16-13-9(14)4-8(2)5-10(13)15/h4-5H,3,6-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid?
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid has a molecular weight of 408.09 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid is sourced from PubChem (CID 61012552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).