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

C12H15NO5 — CID 2495005

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate
SMILESCOc1ccc(NC(=O)COC(C)=O)cc1OC
InChIInChI=1S/C12H15NO5/c1-8(14)18-7-12(15)13-9-4-5-10(16-2)11(6-9)17-3/h4-6H,7H2,1-3H3,(H,13,15)
InChIKeySGFWBMFGIMGHFX-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.21
Rot. Bonds5

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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate (PubChem CID 2495005) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate
PubChem CID2495005
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate
SMILESCOc1ccc(NC(=O)COC(C)=O)cc1OC
InChIInChI=1S/C12H15NO5/c1-8(14)18-7-12(15)13-9-4-5-10(16-2)11(6-9)17-3/h4-6H,7H2,1-3H3,(H,13,15)
InChIKeySGFWBMFGIMGHFX-UHFFFAOYSA-N
XLogP1.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Diethofencarb
CID 91742
3'-Ethoxyacetanilide
CID 11570
N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788350
Ethyl 2-(1,3-benzodioxol-5-ylamino)acetate
CID 745625
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenoxy)acetamide
CID 835559
N-(3-methoxyphenyl)-2-phenoxyacetamide
CID 819750
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide
CID 565773
N-(3,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide
CID 886009
3-Methoxyacetaminophen
CID 3080594
N-(3,4,5-Trimethoxyphenyl)acetamide
CID 199504
2-cyano-N-(3,4-dimethoxyphenyl)acetamide
CID 3788216

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate (CID 2495005) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate is COc1ccc(NC(=O)COC(C)=O)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate?
The InChIKey is SGFWBMFGIMGHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8(14)18-7-12(15)13-9-4-5-10(16-2)11(6-9)17-3/h4-6H,7H2,1-3H3,(H,13,15).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] acetate has a molecular weight of 253.25 g/mol, XLogP of 1.21, 5 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] acetate is sourced from PubChem (CID 2495005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).