methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate

C15H21NO4 — CID 56988188

IUPACmethyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate
SMILESCCOC(CC(=O)OC)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C15H21NO4/c1-5-20-12(9-13(17)19-4)15(18)16-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,16,18)
InChIKeyPCXJLZZDTOEKSD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.21
Rot. Bonds6

About methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate

methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate (PubChem CID 56988188) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate
PubChem CID56988188
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate
SMILESCCOC(CC(=O)OC)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C15H21NO4/c1-5-20-12(9-13(17)19-4)15(18)16-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,16,18)
InChIKeyPCXJLZZDTOEKSD-UHFFFAOYSA-N
XLogP2.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate?
The IUPAC name of methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate (CID 56988188) is methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate is CCOC(CC(=O)OC)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate?
The InChIKey is PCXJLZZDTOEKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-20-12(9-13(17)19-4)15(18)16-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,16,18).
What are the key properties of methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate?
methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate has a molecular weight of 279.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate is sourced from PubChem (CID 56988188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).