[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C19H23NO4 — CID 24979401

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CC(C)CC(C)C2)oc2ccccc12
InChIInChI=1S/C19H23NO4/c1-12-8-13(2)10-20(9-12)17(21)11-23-19(22)18-14(3)15-6-4-5-7-16(15)24-18/h4-7,12-13H,8-11H2,1-3H3
InChIKeyJLYKHOMSLYMRQT-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.40
Rot. Bonds3

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

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 24979401) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID24979401
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CC(C)CC(C)C2)oc2ccccc12
InChIInChI=1S/C19H23NO4/c1-12-8-13(2)10-20(9-12)17(21)11-23-19(22)18-14(3)15-6-4-5-7-16(15)24-18/h4-7,12-13H,8-11H2,1-3H3
InChIKeyJLYKHOMSLYMRQT-UHFFFAOYSA-N
XLogP3.40
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 24979401) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CC(C)CC(C)C2)oc2ccccc12.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is JLYKHOMSLYMRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-8-13(2)10-20(9-12)17(21)11-23-19(22)18-14(3)15-6-4-5-7-16(15)24-18/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 24979401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).