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

C14H15BrN2O3 — CID 79274703

IUPAC2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H15BrN2O3/c1-3-6-17(9-14(19)20)8-13(18)16-11-4-5-12(15)10(2)7-11/h1,4-5,7H,6,8-9H2,2H3,(H,16,18)(H,19,20)
InChIKeyAQXBVGOIWSCXTE-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.72
Rot. Bonds6

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

2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid (PubChem CID 79274703) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
PubChem CID79274703
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H15BrN2O3/c1-3-6-17(9-14(19)20)8-13(18)16-11-4-5-12(15)10(2)7-11/h1,4-5,7H,6,8-9H2,2H3,(H,16,18)(H,19,20)
InChIKeyAQXBVGOIWSCXTE-UHFFFAOYSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008549
2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79284408
2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79269757
2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 43135768
methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate
CID 55820086
N-(4-bromo-3-methylphenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78962132
2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79272672
N-(4-bromo-3-methylphenyl)-2-[2-hydroxyethyl(2-methoxyethyl)amino]acetamide
CID 111436417
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
2-[2-aminoethyl(methyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 55103559
2-[acetyl(cyclohexyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 113159571
N-(4-bromo-3-methylphenyl)-2-[butyl(methyl)amino]acetamide
CID 109006163

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid (CID 79274703) is 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)CC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The InChIKey is AQXBVGOIWSCXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-3-6-17(9-14(19)20)8-13(18)16-11-4-5-12(15)10(2)7-11/h1,4-5,7H,6,8-9H2,2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid has a molecular weight of 339.19 g/mol, XLogP of 1.72, 6 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]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).