[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate

C21H25NO4 — CID 3425674

IUPAC[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
SMILESCCc1cccc(CC)c1NC(=O)C(C)OC(=O)c1ccccc1OC
InChIInChI=1S/C21H25NO4/c1-5-15-10-9-11-16(6-2)19(15)22-20(23)14(3)26-21(24)17-12-7-8-13-18(17)25-4/h7-14H,5-6H2,1-4H3,(H,22,23)
InChIKeyWGYPLVHVFMULDL-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.00
Rot. Bonds7

About [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate

[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate (PubChem CID 3425674) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
PubChem CID3425674
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
SMILESCCc1cccc(CC)c1NC(=O)C(C)OC(=O)c1ccccc1OC
InChIInChI=1S/C21H25NO4/c1-5-15-10-9-11-16(6-2)19(15)22-20(23)14(3)26-21(24)17-12-7-8-13-18(17)25-4/h7-14H,5-6H2,1-4H3,(H,22,23)
InChIKeyWGYPLVHVFMULDL-UHFFFAOYSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891
(2S)-N-(2,6-diethylphenyl)-2-(2-ethylphenoxy)propanamide
CID 28564810
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 5007117
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate
CID 46790416
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 2627789
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-ethoxybenzoate
CID 8607141
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 41103066
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522887
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-methoxybenzoate
CID 7811706

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate?
The IUPAC name of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate (CID 3425674) is [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate.
What is the SMILES notation for [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate?
The canonical SMILES for [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate is CCc1cccc(CC)c1NC(=O)C(C)OC(=O)c1ccccc1OC.
What is the InChIKey of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate?
The InChIKey is WGYPLVHVFMULDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-15-10-9-11-16(6-2)19(15)22-20(23)14(3)26-21(24)17-12-7-8-13-18(17)25-4/h7-14H,5-6H2,1-4H3,(H,22,23).
What are the key properties of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate?
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate has a molecular weight of 355.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-methoxybenzoate is sourced from PubChem (CID 3425674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).