[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C13H13NO4 — CID 2410420

IUPAC[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCNC(=O)COC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C13H13NO4/c1-8-9-5-3-4-6-10(9)18-12(8)13(16)17-7-11(15)14-2/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeySADJLAIVGZJVLG-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.64
Rot. Bonds3

About [2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2410420) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID2410420
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCNC(=O)COC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C13H13NO4/c1-8-9-5-3-4-6-10(9)18-12(8)13(16)17-7-11(15)14-2/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeySADJLAIVGZJVLG-UHFFFAOYSA-N
XLogP1.64
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2637047
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239225
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653287
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739001
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624847
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506341
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8952610
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292194

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 2410420) is [2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is CNC(=O)COC(=O)c1oc2ccccc2c1C.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is SADJLAIVGZJVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-9-5-3-4-6-10(9)18-12(8)13(16)17-7-11(15)14-2/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2410420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).