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

C21H22ClNO — CID 897845

IUPAC(E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22ClNO/c22-20-8-4-7-18(16-20)9-10-21(24)23-13-11-19(12-14-23)15-17-5-2-1-3-6-17/h1-10,16,19H,11-15H2/b10-9+
InChIKeyGUNGIZRKOPSLHE-MDZDMXLPSA-N
MW339.87 g/mol
LogP4.83
Rot. Bonds4

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

(E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 897845) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one
PubChem CID897845
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC Name(E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22ClNO/c22-20-8-4-7-18(16-20)9-10-21(24)23-13-11-19(12-14-23)15-17-5-2-1-3-6-17/h1-10,16,19H,11-15H2/b10-9+
InChIKeyGUNGIZRKOPSLHE-MDZDMXLPSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one (CID 897845) is (E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is GUNGIZRKOPSLHE-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22ClNO/c22-20-8-4-7-18(16-20)9-10-21(24)23-13-11-19(12-14-23)15-17-5-2-1-3-6-17/h1-10,16,19H,11-15H2/b10-9+.
What are the key properties of (E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one?
(E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one has a molecular weight of 339.87 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperidin-1-yl)-3-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 897845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).