[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

C21H25NO4 — CID 8986176

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccc(COC(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-14(2)25-12-17-8-10-18(11-9-17)21(24)26-13-19(23)22-20-15(3)6-5-7-16(20)4/h5-11,14H,12-13H2,1-4H3,(H,22,23)
InChIKeyWNRTWXLHCWWQGM-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.02
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8986176) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8986176
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccc(COC(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-14(2)25-12-17-8-10-18(11-9-17)21(24)26-13-19(23)22-20-15(3)6-5-7-16(20)4/h5-11,14H,12-13H2,1-4H3,(H,22,23)
InChIKeyWNRTWXLHCWWQGM-UHFFFAOYSA-N
XLogP4.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate 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-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7264252
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985566
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 7364828
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519354
[2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 9382741
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986234

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (CID 8986176) is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(COC(C)C)cc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is WNRTWXLHCWWQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(2)25-12-17-8-10-18(11-9-17)21(24)26-13-19(23)22-20-15(3)6-5-7-16(20)4/h5-11,14H,12-13H2,1-4H3,(H,22,23).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 355.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8986176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).