2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid

C15H19BrN2O3 — CID 122083120

IUPAC2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
SMILESCc1ccc(NC(=O)CN(C2CC2)C(C)C(=O)O)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-9-3-6-13(12(16)7-9)17-14(19)8-18(11-4-5-11)10(2)15(20)21/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVIRJFGCEZDUMOJ-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.63
Rot. Bonds6

About 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid

2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid (PubChem CID 122083120) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
PubChem CID122083120
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
SMILESCc1ccc(NC(=O)CN(C2CC2)C(C)C(=O)O)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-9-3-6-13(12(16)7-9)17-14(19)8-18(11-4-5-11)10(2)15(20)21/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVIRJFGCEZDUMOJ-UHFFFAOYSA-N
XLogP2.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic 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-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 122083115
2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083127
2-[cyclopropyl-[2-(2,4-dichloroanilino)-2-oxoethyl]amino]propanoic acid
CID 122100904
2-[acetyl(cyclohexyl)amino]-N-(2-bromo-4-methylphenyl)acetamide
CID 113159569
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838636
2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100876
(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099823
N-(2-bromo-4-methylphenyl)-2-[2-methylpropyl(propan-2-yl)amino]acetamide
CID 38801147
N-(2-bromo-4-methylphenyl)-2-[ethyl(piperidin-4-yl)amino]acetamide
CID 60807310
2-[(2-amino-1-cyclopropylethyl)-methylamino]-N-(2-bromo-4-methylphenyl)acetamide
CID 116652601
2-[cyclopropyl(1-cyclopropylethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide
CID 46444137
2-[azetidin-3-yl(ethyl)amino]-N-(2-bromo-4-methylphenyl)acetamide
CID 66183880

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid (CID 122083120) is 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid is Cc1ccc(NC(=O)CN(C2CC2)C(C)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
The InChIKey is VIRJFGCEZDUMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9-3-6-13(12(16)7-9)17-14(19)8-18(11-4-5-11)10(2)15(20)21/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid has a molecular weight of 355.23 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122083120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).