[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C18H21NO4 — CID 2653296

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCC(C)CC2)oc2ccccc12
InChIInChI=1S/C18H21NO4/c1-12-7-9-19(10-8-12)16(20)11-22-18(21)17-13(2)14-5-3-4-6-15(14)23-17/h3-6,12H,7-11H2,1-2H3
InChIKeyMCKMBBZAFQHZFA-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.16
Rot. Bonds3

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2653296) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID2653296
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCC(C)CC2)oc2ccccc12
InChIInChI=1S/C18H21NO4/c1-12-7-9-19(10-8-12)16(20)11-22-18(21)17-13(2)14-5-3-4-6-15(14)23-17/h3-6,12H,7-11H2,1-2H3
InChIKeyMCKMBBZAFQHZFA-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 2653296) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CCC(C)CC2)oc2ccccc12.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MCKMBBZAFQHZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-7-9-19(10-8-12)16(20)11-22-18(21)17-13(2)14-5-3-4-6-15(14)23-17/h3-6,12H,7-11H2,1-2H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2653296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).