[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C19H21NO4 — CID 2636706

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C19H21NO4/c1-3-15-6-4-5-13(2)18(15)20-17(22)12-24-19(23)16-9-7-14(11-21)8-10-16/h4-10,21H,3,11-12H2,1-2H3,(H,20,22)
InChIKeyGAYAXUBPWBALJY-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.85
Rot. Bonds6

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2636706) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2636706
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C19H21NO4/c1-3-15-6-4-5-13(2)18(15)20-17(22)12-24-19(23)16-9-7-14(11-21)8-10-16/h4-10,21H,3,11-12H2,1-2H3,(H,20,22)
InChIKeyGAYAXUBPWBALJY-UHFFFAOYSA-N
XLogP2.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2700968
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665500
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768834
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 7364828
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8803868
[2-(3-ethylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7501317
ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954236
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986176

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2636706) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(CO)cc1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is GAYAXUBPWBALJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-15-6-4-5-13(2)18(15)20-17(22)12-24-19(23)16-9-7-14(11-21)8-10-16/h4-10,21H,3,11-12H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2636706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).