[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate

C13H17NO6 — CID 1252029

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
SMILESCOc1cc(NC(=O)COC(C)=O)cc(OC)c1OC
InChIInChI=1S/C13H17NO6/c1-8(15)20-7-12(16)14-9-5-10(17-2)13(19-4)11(6-9)18-3/h5-6H,7H2,1-4H3,(H,14,16)
InChIKeyHSJJTBLOXAZUBZ-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.21
Rot. Bonds6

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate (PubChem CID 1252029) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
PubChem CID1252029
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
SMILESCOc1cc(NC(=O)COC(C)=O)cc(OC)c1OC
InChIInChI=1S/C13H17NO6/c1-8(15)20-7-12(16)14-9-5-10(17-2)13(19-4)11(6-9)18-3/h5-6H,7H2,1-4H3,(H,14,16)
InChIKeyHSJJTBLOXAZUBZ-UHFFFAOYSA-N
XLogP1.21
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-amino-N-(3,4,5-trimethoxyphenyl)heptanamide;hydrochloride
CID 119671440
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
CID 46649127
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
CID 2487542
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584334
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597459
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-methylpyrazine-2-carboxylate
CID 2498004
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(4-chlorophenoxy)acetate
CID 35943053
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 2605916
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519534
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate
CID 16502963

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate (CID 1252029) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate is COc1cc(NC(=O)COC(C)=O)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate?
The InChIKey is HSJJTBLOXAZUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-8(15)20-7-12(16)14-9-5-10(17-2)13(19-4)11(6-9)18-3/h5-6H,7H2,1-4H3,(H,14,16).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate has a molecular weight of 283.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate is sourced from PubChem (CID 1252029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).