[1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C21H27NO5 — CID 3960285

IUPAC[1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OC(C)C(=O)N3C(C)CCCC3C)c(C)c2c1
InChIInChI=1S/C21H27NO5/c1-12-7-6-8-13(2)22(12)20(23)15(4)26-21(24)19-14(3)17-11-16(25-5)9-10-18(17)27-19/h9-13,15H,6-8H2,1-5H3
InChIKeyKGMRGTIYOBTQRE-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.08
Rot. Bonds4

About [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 3960285) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID3960285
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OC(C)C(=O)N3C(C)CCCC3C)c(C)c2c1
InChIInChI=1S/C21H27NO5/c1-12-7-6-8-13(2)22(12)20(23)15(4)26-21(24)19-14(3)17-11-16(25-5)9-10-18(17)27-19/h9-13,15H,6-8H2,1-5H3
InChIKeyKGMRGTIYOBTQRE-UHFFFAOYSA-N
XLogP4.08
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270253
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 8502431
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 8502430
N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2469436
N-(2,6-dimethylpiperidin-1-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 3506352
[1-(N-methylanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 24686820
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55418528
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55418601
N-cyclohexyl-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2671520
(2-amino-2-oxo-1-phenylethyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 47017295
(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7927177
N-(cyclohexylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2644358

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 3960285) is [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OC(C)C(=O)N3C(C)CCCC3C)c(C)c2c1.
What is the InChIKey of [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is KGMRGTIYOBTQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-12-7-6-8-13(2)22(12)20(23)15(4)26-21(24)19-14(3)17-11-16(25-5)9-10-18(17)27-19/h9-13,15H,6-8H2,1-5H3.
What are the key properties of [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3960285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).