[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate

C19H21NO5 — CID 2544243

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C19H21NO5/c1-12-5-7-15(13(2)9-12)19(22)25-11-18(21)20-14-6-8-16(23-3)17(10-14)24-4/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyLTDBGOQGTZHNLN-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.12
Rot. Bonds6

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 2544243) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID2544243
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C19H21NO5/c1-12-5-7-15(13(2)9-12)19(22)25-11-18(21)20-14-6-8-16(23-3)17(10-14)24-4/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyLTDBGOQGTZHNLN-UHFFFAOYSA-N
XLogP3.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578358
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796123
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924944
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylphenyl)acetamide
CID 100756178
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565957
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2371288
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylanilino)acetamide
CID 9081068

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate (CID 2544243) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(C)cc2C)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is LTDBGOQGTZHNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12-5-7-15(13(2)9-12)19(22)25-11-18(21)20-14-6-8-16(23-3)17(10-14)24-4/h5-10H,11H2,1-4H3,(H,20,21).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate has a molecular weight of 343.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 2544243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).