(E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one

C21H22ClNO — CID 1121903

IUPAC(E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
SMILESCC1CCN(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)CC1
InChIInChI=1S/C21H22ClNO/c1-16-11-13-23(14-12-16)21(24)19(17-7-3-2-4-8-17)15-18-9-5-6-10-20(18)22/h2-10,15-16H,11-14H2,1H3/b19-15+
InChIKeyRVIWMYNXGYVFNE-XDJHFCHBSA-N
MW339.87 g/mol
LogP5.14
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one (PubChem CID 1121903) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
PubChem CID1121903
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC Name(E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
SMILESCC1CCN(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)CC1
InChIInChI=1S/C21H22ClNO/c1-16-11-13-23(14-12-16)21(24)19(17-7-3-2-4-8-17)15-18-9-5-6-10-20(18)22/h2-10,15-16H,11-14H2,1H3/b19-15+
InChIKeyRVIWMYNXGYVFNE-XDJHFCHBSA-N
XLogP5.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.87
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-chloro-N-cyclohexyl-N-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one (CID 1121903) is (E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one is CC1CCN(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one?
The InChIKey is RVIWMYNXGYVFNE-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H22ClNO/c1-16-11-13-23(14-12-16)21(24)19(17-7-3-2-4-8-17)15-18-9-5-6-10-20(18)22/h2-10,15-16H,11-14H2,1H3/b19-15+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one has a molecular weight of 339.87 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 1121903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).