[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate

C20H21NO4 — CID 2505181

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C20H21NO4/c1-13(2)17-6-4-5-14(3)19(17)21-18(23)12-25-20(24)16-9-7-15(11-22)8-10-16/h4-11,13H,12H2,1-3H3,(H,21,23)
InChIKeyUYQCGDBZAHZUEL-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.73
Rot. Bonds6

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2505181) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2505181
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C20H21NO4/c1-13(2)17-6-4-5-14(3)19(17)21-18(23)12-25-20(24)16-9-7-15(11-22)8-10-16/h4-11,13H,12H2,1-3H3,(H,21,23)
InChIKeyUYQCGDBZAHZUEL-UHFFFAOYSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[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-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571060
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 33276915
methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate
CID 7667630
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753574
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505403
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971932
N-[2,6-di(propan-2-yl)phenyl]-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 7696232

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate (CID 2505181) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(C=O)cc1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is UYQCGDBZAHZUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(2)17-6-4-5-14(3)19(17)21-18(23)12-25-20(24)16-9-7-15(11-22)8-10-16/h4-11,13H,12H2,1-3H3,(H,21,23).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 339.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2505181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).