[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C20H25NO5 — CID 4786229

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OC(C)C(=O)N3CCC(C)CC3)c(C)c2c1
InChIInChI=1S/C20H25NO5/c1-12-7-9-21(10-8-12)19(22)14(3)25-20(23)18-13(2)16-11-15(24-4)5-6-17(16)26-18/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyXILODLXDABTUGE-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.55
Rot. Bonds4

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 4786229) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID4786229
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OC(C)C(=O)N3CCC(C)CC3)c(C)c2c1
InChIInChI=1S/C20H25NO5/c1-12-7-9-21(10-8-12)19(22)14(3)25-20(23)18-13(2)16-11-15(24-4)5-6-17(16)26-18/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyXILODLXDABTUGE-UHFFFAOYSA-N
XLogP3.55
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 4786229) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OC(C)C(=O)N3CCC(C)CC3)c(C)c2c1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is XILODLXDABTUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-12-7-9-21(10-8-12)19(22)14(3)25-20(23)18-13(2)16-11-15(24-4)5-6-17(16)26-18/h5-6,11-12,14H,7-10H2,1-4H3.
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4786229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).