[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C18H21NO4 — CID 16506284

IUPAC[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCCCC2C)oc2ccccc12
InChIInChI=1S/C18H21NO4/c1-12-7-5-6-10-19(12)16(20)11-22-18(21)17-13(2)14-8-3-4-9-15(14)23-17/h3-4,8-9,12H,5-7,10-11H2,1-2H3
InChIKeyCWYXCTAOTZDVLA-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.30
Rot. Bonds3

About [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 16506284) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID16506284
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCCCC2C)oc2ccccc12
InChIInChI=1S/C18H21NO4/c1-12-7-5-6-10-19(12)16(20)11-22-18(21)17-13(2)14-8-3-4-9-15(14)23-17/h3-4,8-9,12H,5-7,10-11H2,1-2H3
InChIKeyCWYXCTAOTZDVLA-UHFFFAOYSA-N
XLogP3.30
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 16506284) is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CCCCC2C)oc2ccccc12.
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is CWYXCTAOTZDVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-7-5-6-10-19(12)16(20)11-22-18(21)17-13(2)14-8-3-4-9-15(14)23-17/h3-4,8-9,12H,5-7,10-11H2,1-2H3.
What are the key properties of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16506284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).