[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C21H27NO4 — CID 7872163

IUPAC[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H](C)C(=O)N(C)C3CCCCC3)coc2c1
InChIInChI=1S/C21H27NO4/c1-14-9-10-18-16(13-25-19(18)11-14)12-20(23)26-15(2)21(24)22(3)17-7-5-4-6-8-17/h9-11,13,15,17H,4-8,12H2,1-3H3/t15-/m0/s1
InChIKeyYACDUVGZDFFDJT-HNNXBMFYSA-N
MW357.45 g/mol
LogP4.01
Rot. Bonds5

About [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 7872163) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID7872163
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H](C)C(=O)N(C)C3CCCCC3)coc2c1
InChIInChI=1S/C21H27NO4/c1-14-9-10-18-16(13-25-19(18)11-14)12-20(23)26-15(2)21(24)22(3)17-7-5-4-6-8-17/h9-11,13,15,17H,4-8,12H2,1-3H3/t15-/m0/s1
InChIKeyYACDUVGZDFFDJT-HNNXBMFYSA-N
XLogP4.01
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8023293
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 55420569
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8737660
[1-oxo-1-(propylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46622127
[(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-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46624282
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872199
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251900
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901485
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46669353
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525175

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 7872163) is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)O[C@@H](C)C(=O)N(C)C3CCCCC3)coc2c1.
What is the InChIKey of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is YACDUVGZDFFDJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-9-10-18-16(13-25-19(18)11-14)12-20(23)26-15(2)21(24)22(3)17-7-5-4-6-8-17/h9-11,13,15,17H,4-8,12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 357.45 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7872163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).