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

C22H25NO2 — CID 887161

IUPAC1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25NO2/c1-25-21-10-7-18(8-11-21)9-12-22(24)23-15-13-20(14-16-23)17-19-5-3-2-4-6-19/h2-12,20H,13-17H2,1H3
InChIKeyCOCNHJKIJDCRQA-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.19
Rot. Bonds5

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

1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 887161) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID887161
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25NO2/c1-25-21-10-7-18(8-11-21)9-12-22(24)23-15-13-20(14-16-23)17-19-5-3-2-4-6-19/h2-12,20H,13-17H2,1H3
InChIKeyCOCNHJKIJDCRQA-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.19
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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Related Compounds

(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 25326457
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 162670842
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate
CID 162667053
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 76868299
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 24641378
(E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 121192090

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 887161) is 1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is COCNHJKIJDCRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-25-21-10-7-18(8-11-21)9-12-22(24)23-15-13-20(14-16-23)17-19-5-3-2-4-6-19/h2-12,20H,13-17H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 887161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).