[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate

C21H18N2O4 — CID 8525492

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
SMILESCCc1ccc2c(CC(=O)OCC(=O)Nc3ccccc3C#N)coc2c1
InChIInChI=1S/C21H18N2O4/c1-2-14-7-8-17-16(12-26-19(17)9-14)10-21(25)27-13-20(24)23-18-6-4-3-5-15(18)11-22/h3-9,12H,2,10,13H2,1H3,(H,23,24)
InChIKeyVAPGZYHKVMVCOH-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.59
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate

[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate (PubChem CID 8525492) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
PubChem CID8525492
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
SMILESCCc1ccc2c(CC(=O)OCC(=O)Nc3ccccc3C#N)coc2c1
InChIInChI=1S/C21H18N2O4/c1-2-14-7-8-17-16(12-26-19(17)9-14)10-21(25)27-13-20(24)23-18-6-4-3-5-15(18)11-22/h3-9,12H,2,10,13H2,1H3,(H,23,24)
InChIKeyVAPGZYHKVMVCOH-UHFFFAOYSA-N
XLogP3.59
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2126246
(2-cyanophenyl)methyl 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8846086
methyl 3-[[2-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8525388
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525541
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8846121
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8846113
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525426
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525548
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525382
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902197
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251943

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate (CID 8525492) is [2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate is CCc1ccc2c(CC(=O)OCC(=O)Nc3ccccc3C#N)coc2c1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate?
The InChIKey is VAPGZYHKVMVCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-14-7-8-17-16(12-26-19(17)9-14)10-21(25)27-13-20(24)23-18-6-4-3-5-15(18)11-22/h3-9,12H,2,10,13H2,1H3,(H,23,24).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate has a molecular weight of 362.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8525492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).