methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate

C13H17NO3 — CID 115142231

IUPACmethyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-9(2)10-5-7-11(8-6-10)14(3)12(15)13(16)17-4/h5-9H,1-4H3
InChIKeyKUXMZDZVAWHECR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.95
Rot. Bonds2

About methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate

methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate (PubChem CID 115142231) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate
PubChem CID115142231
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-9(2)10-5-7-11(8-6-10)14(3)12(15)13(16)17-4/h5-9H,1-4H3
InChIKeyKUXMZDZVAWHECR-UHFFFAOYSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate 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

N-methyl-2-oxo-N-(4-propan-2-ylphenyl)propanamide
CID 115175423
methyl 2-(N-methyl-4-phenylanilino)-2-oxoacetate
CID 115142268
N-methyl-N-(4-propan-2-ylphenyl)carbamoyl chloride
CID 115194451
methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
CID 115142233
methyl 2-(N-methyl-4-propan-2-ylanilino)acetate
CID 115232732
N-methyl-N-(4-propan-2-ylphenyl)-2-sulfanylacetamide
CID 115166992
2-(ethylamino)-N-methyl-N-(4-propan-2-ylphenyl)acetamide
CID 115157740
4-amino-N-methyl-N-(4-propan-2-ylphenyl)benzamide
CID 82092609
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid
CID 115185890
methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate
CID 115233613
N-methyl-N-(4-propan-2-ylphenyl)pyridine-4-carboxamide
CID 176647563
methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate
CID 116910166

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate (CID 115142231) is methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate is COC(=O)C(=O)N(C)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate?
The InChIKey is KUXMZDZVAWHECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)10-5-7-11(8-6-10)14(3)12(15)13(16)17-4/h5-9H,1-4H3.
What are the key properties of methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate?
methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate has a molecular weight of 235.28 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate is sourced from PubChem (CID 115142231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).