[2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C17H18N2O4 — CID 7617675

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)NCCC#N)coc2c1C
InChIInChI=1S/C17H18N2O4/c1-11-4-5-14-13(9-23-17(14)12(11)2)8-16(21)22-10-15(20)19-7-3-6-18/h4-5,9H,3,7-8,10H2,1-2H3,(H,19,20)
InChIKeyHFPONERLGCVTGM-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.17
Rot. Bonds6

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7617675) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7617675
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)NCCC#N)coc2c1C
InChIInChI=1S/C17H18N2O4/c1-11-4-5-14-13(9-23-17(14)12(11)2)8-16(21)22-10-15(20)19-7-3-6-18/h4-5,9H,3,7-8,10H2,1-2H3,(H,19,20)
InChIKeyHFPONERLGCVTGM-UHFFFAOYSA-N
XLogP2.17
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617878
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617694
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617933
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8984095
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617651
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617679
(2-oxo-2-thiophen-2-ylethyl) 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617945
N-(3-aminobutyl)-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 119497942
N-[2-(4-aminophenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119548906
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617659
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617669
N'-acetyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetohydrazide
CID 17435910

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 7617675) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCC(=O)NCCC#N)coc2c1C.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is HFPONERLGCVTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-4-5-14-13(9-23-17(14)12(11)2)8-16(21)22-10-15(20)19-7-3-6-18/h4-5,9H,3,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 314.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7617675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).