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

C14H18Br2N2O3 — CID 61008368

IUPAC2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)Nc1c(Br)cc(C)cc1Br
InChIInChI=1S/C14H18Br2N2O3/c1-3-4-18(8-13(20)21)7-12(19)17-14-10(15)5-9(2)6-11(14)16/h5-6H,3-4,7-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXUBPLWBBYPEDMW-UHFFFAOYSA-N
MW422.12 g/mol
LogP3.26
Rot. Bonds7

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

2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid (PubChem CID 61008368) has the molecular formula C14H18Br2N2O3 and a molecular weight of 422.12 g/mol. Its IUPAC name is 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
PubChem CID61008368
Molecular FormulaC14H18Br2N2O3
Molecular Weight422.12 g/mol
Exact Mass419.97
IUPAC Name2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)Nc1c(Br)cc(C)cc1Br
InChIInChI=1S/C14H18Br2N2O3/c1-3-4-18(8-13(20)21)7-12(19)17-14-10(15)5-9(2)6-11(14)16/h5-6H,3-4,7-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXUBPLWBBYPEDMW-UHFFFAOYSA-N
XLogP3.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61012552
2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-propylamino]acetic acid
CID 61006911
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008549
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008517
2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008696
2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61007558
3-bromo-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 115571577
N-(2,6-dibromo-4-methylphenyl)-2-(propylamino)acetamide
CID 60648396
6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid
CID 54867481
2-[[2-(2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008384
2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61185909
2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid
CID 91645749

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid (CID 61008368) is 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid is CCCN(CC(=O)O)CC(=O)Nc1c(Br)cc(C)cc1Br.
What is the InChIKey of 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
The InChIKey is XUBPLWBBYPEDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O3/c1-3-4-18(8-13(20)21)7-12(19)17-14-10(15)5-9(2)6-11(14)16/h5-6H,3-4,7-8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid has a molecular weight of 422.12 g/mol, XLogP of 3.26, 7 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]-propylamino]acetic acid is sourced from PubChem (CID 61008368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).