(E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one

C19H21NO2 — CID 2110401

IUPAC(E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H21NO2/c21-19(9-8-18-7-4-14-22-18)20-12-10-17(11-13-20)15-16-5-2-1-3-6-16/h1-9,14,17H,10-13,15H2/b9-8+
InChIKeyQHQBPFJZQUVMQE-CMDGGOBGSA-N
MW295.38 g/mol
LogP3.77
Rot. Bonds4

About (E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one

(E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 2110401) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
PubChem CID2110401
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H21NO2/c21-19(9-8-18-7-4-14-22-18)20-12-10-17(11-13-20)15-16-5-2-1-3-6-16/h1-9,14,17H,10-13,15H2/b9-8+
InChIKeyQHQBPFJZQUVMQE-CMDGGOBGSA-N
XLogP3.77
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one (CID 2110401) is (E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is QHQBPFJZQUVMQE-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21NO2/c21-19(9-8-18-7-4-14-22-18)20-12-10-17(11-13-20)15-16-5-2-1-3-6-16/h1-9,14,17H,10-13,15H2/b9-8+.
What are the key properties of (E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 295.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 2110401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).