4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C15H19Cl2NO3 — CID 104725932

IUPAC4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCc1cc(Cl)c(NC(=O)CC(C)(C(=O)O)C(C)C)cc1Cl
InChIInChI=1S/C15H19Cl2NO3/c1-8(2)15(4,14(20)21)7-13(19)18-12-6-10(16)9(3)5-11(12)17/h5-6,8H,7H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyBAODAOXGUOXMFT-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.38
Rot. Bonds5

About 4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 104725932) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is 4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID104725932
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCc1cc(Cl)c(NC(=O)CC(C)(C(=O)O)C(C)C)cc1Cl
InChIInChI=1S/C15H19Cl2NO3/c1-8(2)15(4,14(20)21)7-13(19)18-12-6-10(16)9(3)5-11(12)17/h5-6,8H,7H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyBAODAOXGUOXMFT-UHFFFAOYSA-N
XLogP4.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397068
4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 65467753
3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 104727936
4-amino-N-(2,5-dichloro-4-methylphenyl)-4-methylpentanamide
CID 104727177
3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 104727671
4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397082
4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107609224
N-(2,5-dichloro-4-methylphenyl)-2-(ethylamino)acetamide
CID 104727030
N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957
4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81287078
2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
CID 104727934
4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid
CID 60941573

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 104725932) is 4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is Cc1cc(Cl)c(NC(=O)CC(C)(C(=O)O)C(C)C)cc1Cl.
What is the InChIKey of 4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is BAODAOXGUOXMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-8(2)15(4,14(20)21)7-13(19)18-12-6-10(16)9(3)5-11(12)17/h5-6,8H,7H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 332.23 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 104725932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).