2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid

C14H19BrN2O3 — CID 61008549

IUPAC2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H19BrN2O3/c1-3-6-17(9-14(19)20)8-13(18)16-11-4-5-12(15)10(2)7-11/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyQPAGKFMAUCECKG-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.49
Rot. Bonds7

About 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid

2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid (PubChem CID 61008549) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
PubChem CID61008549
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H19BrN2O3/c1-3-6-17(9-14(19)20)8-13(18)16-11-4-5-12(15)10(2)7-11/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyQPAGKFMAUCECKG-UHFFFAOYSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274703
N-(4-bromo-3-methylphenyl)-2-[butyl(methyl)amino]acetamide
CID 109006163
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008368
N-(4-bromo-3-methylphenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78962132
N-(4-bromo-3-methylphenyl)-3-[cyclopropylmethyl(propyl)amino]propanamide
CID 2902696
2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-propylamino]acetic acid
CID 61006911
2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 43135768
N-(4-bromo-3-methylphenyl)-2-[2-hydroxyethyl(2-methoxyethyl)amino]acetamide
CID 111436417
methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate
CID 55820086
2-[2-aminoethyl(methyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 55103559
N-(4-bromo-3-methylphenyl)-2-[piperidin-4-yl(propyl)amino]acetamide;hydrochloride
CID 119932900
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 40760060

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid (CID 61008549) is 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid is CCCN(CC(=O)O)CC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
The InChIKey is QPAGKFMAUCECKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-6-17(9-14(19)20)8-13(18)16-11-4-5-12(15)10(2)7-11/h4-5,7H,3,6,8-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid has a molecular weight of 343.22 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid is sourced from PubChem (CID 61008549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).