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

C20H22N2O4 — CID 30799895

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C20H22N2O4/c1-12(2)16-6-4-5-13(3)18(16)22-17(23)11-26-20(25)15-9-7-14(8-10-15)19(21)24/h4-10,12H,11H2,1-3H3,(H2,21,24)(H,22,23)
InChIKeyRRWPTKAUOHMBQZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.01
Rot. Bonds6

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

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate (PubChem CID 30799895) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
PubChem CID30799895
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C20H22N2O4/c1-12(2)16-6-4-5-13(3)18(16)22-17(23)11-26-20(25)15-9-7-14(8-10-15)19(21)24/h4-10,12H,11H2,1-3H3,(H2,21,24)(H,22,23)
InChIKeyRRWPTKAUOHMBQZ-UHFFFAOYSA-N
XLogP3.01
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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] benzoate
CID 2105140
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505181
[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
methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate
CID 7667630
[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
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505403
3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide
CID 28942450
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986176
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764446

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate (CID 30799895) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate?
The InChIKey is RRWPTKAUOHMBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12(2)16-6-4-5-13(3)18(16)22-17(23)11-26-20(25)15-9-7-14(8-10-15)19(21)24/h4-10,12H,11H2,1-3H3,(H2,21,24)(H,22,23).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate has a molecular weight of 354.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 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-carbamoylbenzoate is sourced from PubChem (CID 30799895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).