[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate

C19H21NO3 — CID 2105140

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C19H21NO3/c1-13(2)16-11-7-8-14(3)18(16)20-17(21)12-23-19(22)15-9-5-4-6-10-15/h4-11,13H,12H2,1-3H3,(H,20,21)
InChIKeyQQYZYJONUDZVPA-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.91
Rot. Bonds5

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

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate (PubChem CID 2105140) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
PubChem CID2105140
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C19H21NO3/c1-13(2)16-11-7-8-14(3)18(16)20-17(21)12-23-19(22)15-9-5-4-6-10-15/h4-11,13H,12H2,1-3H3,(H,20,21)
InChIKeyQQYZYJONUDZVPA-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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] 4-formylbenzoate
CID 2505181
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571060
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228079
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505403
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 33276915
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate
CID 7667630
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233331
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2379218

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate (CID 2105140) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccccc1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate?
The InChIKey is QQYZYJONUDZVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13(2)16-11-7-8-14(3)18(16)20-17(21)12-23-19(22)15-9-5-4-6-10-15/h4-11,13H,12H2,1-3H3,(H,20,21).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate has a molecular weight of 311.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate is sourced from PubChem (CID 2105140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).