[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C20H25NO4 — CID 55420569

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OC(C)C(=O)N3CCCCCC3)coc2c1
InChIInChI=1S/C20H25NO4/c1-14-7-8-17-16(13-24-18(17)11-14)12-19(22)25-15(2)20(23)21-9-5-3-4-6-10-21/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3
InChIKeyHCTUGPIERIHGFB-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.62
Rot. Bonds4

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 55420569) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID55420569
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OC(C)C(=O)N3CCCCCC3)coc2c1
InChIInChI=1S/C20H25NO4/c1-14-7-8-17-16(13-24-18(17)11-14)12-19(22)25-15(2)20(23)21-9-5-3-4-6-10-21/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3
InChIKeyHCTUGPIERIHGFB-UHFFFAOYSA-N
XLogP3.62
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872163
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8023293
[(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
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741057
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8737649
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46669353
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525138
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872199
2-(6-methyl-1-benzofuran-3-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 18872264

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 55420569) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OC(C)C(=O)N3CCCCCC3)coc2c1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is HCTUGPIERIHGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14-7-8-17-16(13-24-18(17)11-14)12-19(22)25-15(2)20(23)21-9-5-3-4-6-10-21/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 343.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 55420569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).