[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C22H23NO4 — CID 7617686

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2coc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C22H23NO4/c1-13-5-8-18(9-6-13)23-22(25)16(4)27-20(24)11-17-12-26-21-15(3)14(2)7-10-19(17)21/h5-10,12,16H,11H2,1-4H3,(H,23,25)/t16-/m1/s1
InChIKeyWGAUXJCZFWSXLM-MRXNPFEDSA-N
MW365.43 g/mol
LogP4.47
Rot. Bonds5

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7617686) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7617686
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2coc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C22H23NO4/c1-13-5-8-18(9-6-13)23-22(25)16(4)27-20(24)11-17-12-26-21-15(3)14(2)7-10-19(17)21/h5-10,12,16H,11H2,1-4H3,(H,23,25)/t16-/m1/s1
InChIKeyWGAUXJCZFWSXLM-MRXNPFEDSA-N
XLogP4.47
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617827
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8984198
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872199
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617852
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 1285216
[1-oxo-1-(propylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46622127
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46669353
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740969
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415136
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617953
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767113

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 7617686) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2coc3c(C)c(C)ccc23)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is WGAUXJCZFWSXLM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23NO4/c1-13-5-8-18(9-6-13)23-22(25)16(4)27-20(24)11-17-12-26-21-15(3)14(2)7-10-19(17)21/h5-10,12,16H,11H2,1-4H3,(H,23,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 365.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7617686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).