[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate

C19H21NO5 — CID 724451

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C19H21NO5/c1-12-6-5-7-15(13(12)2)20-18(21)11-25-19(22)14-8-9-16(23-3)17(10-14)24-4/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyOTEGDNSKQMMILF-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.12
Rot. Bonds6

About [2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 724451) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID724451
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2C)cc1OC
InChIInChI=1S/C19H21NO5/c1-12-6-5-7-15(13(12)2)20-18(21)11-25-19(22)14-8-9-16(23-3)17(10-14)24-4/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyOTEGDNSKQMMILF-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-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964833
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558697
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973553
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 9380501
[2-(2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607046
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712231
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23831358
[2-(2-benzoylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 7766787
[2-(2,6-difluoroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592169
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42964823
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 7862075
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214372

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate (CID 724451) is [2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2C)cc1OC.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
The InChIKey is OTEGDNSKQMMILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12-6-5-7-15(13(12)2)20-18(21)11-25-19(22)14-8-9-16(23-3)17(10-14)24-4/h5-10H,11H2,1-4H3,(H,20,21).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate 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-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 724451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).