[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C21H18N2O4 — CID 7872199

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)coc2c1
InChIInChI=1S/C21H18N2O4/c1-13-3-8-18-16(12-26-19(18)9-13)10-20(24)27-14(2)21(25)23-17-6-4-15(11-22)5-7-17/h3-9,12,14H,10H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyRVYSYYPSRHFODW-CQSZACIVSA-N
MW362.39 g/mol
LogP3.73
Rot. Bonds5

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 7872199) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID7872199
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)coc2c1
InChIInChI=1S/C21H18N2O4/c1-13-3-8-18-16(12-26-19(18)9-13)10-20(24)27-14(2)21(25)23-17-6-4-15(11-22)5-7-17/h3-9,12,14H,10H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyRVYSYYPSRHFODW-CQSZACIVSA-N
XLogP3.73
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807103
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46669353
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525625
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872173
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8737539
[1-oxo-1-(propylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46622127
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46795606
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525198
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415136
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740969
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617686
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902071

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 7872199) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)coc2c1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is RVYSYYPSRHFODW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-13-3-8-18-16(12-26-19(18)9-13)10-20(24)27-14(2)21(25)23-17-6-4-15(11-22)5-7-17/h3-9,12,14H,10H2,1-2H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 362.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7872199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).