[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C21H23NO4 — CID 2381842

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H23NO4/c23-20(16-26-21(24)9-8-19-7-4-14-25-19)22-12-10-18(11-13-22)15-17-5-2-1-3-6-17/h1-9,14,18H,10-13,15-16H2/b9-8+
InChIKeyTWUDRLIMWNGPMI-CMDGGOBGSA-N
MW353.42 g/mol
LogP3.32
Rot. Bonds6

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 2381842) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID2381842
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H23NO4/c23-20(16-26-21(24)9-8-19-7-4-14-25-19)22-12-10-18(11-13-22)15-17-5-2-1-3-6-17/h1-9,14,18H,10-13,15-16H2/b9-8+
InChIKeyTWUDRLIMWNGPMI-CMDGGOBGSA-N
XLogP3.32
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 2381842) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)OCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is TWUDRLIMWNGPMI-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H23NO4/c23-20(16-26-21(24)9-8-19-7-4-14-25-19)22-12-10-18(11-13-22)15-17-5-2-1-3-6-17/h1-9,14,18H,10-13,15-16H2/b9-8+.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 353.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 2381842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).