[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate

C21H25NO3 — CID 7747216

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H25NO3/c1-5-16-8-7-9-17(6-2)20(16)22-19(23)13-25-21(24)18-12-14(3)10-11-15(18)4/h7-12H,5-6,13H2,1-4H3,(H,22,23)
InChIKeyVXOUXUJDBOEVQW-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.22
Rot. Bonds6

About [2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 7747216) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID7747216
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H25NO3/c1-5-16-8-7-9-17(6-2)20(16)22-19(23)13-25-21(24)18-12-14(3)10-11-15(18)4/h7-12H,5-6,13H2,1-4H3,(H,22,23)
InChIKeyVXOUXUJDBOEVQW-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175473
[2-(3-acetylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2336326
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837716
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 27213210
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
CID 2520046
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 9229077
[2-(carbamoylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519687
[2-(2-methoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519990
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520086
[2-(2,6-diethylanilino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7441971

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate (CID 7747216) is [2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate is CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(C)ccc1C.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is VXOUXUJDBOEVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-16-8-7-9-17(6-2)20(16)22-19(23)13-25-21(24)18-12-14(3)10-11-15(18)4/h7-12H,5-6,13H2,1-4H3,(H,22,23).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 7747216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).