(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one

C22H24ClNO2 — CID 90505090

IUPAC(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCCC(COCc2ccccc2)C1
InChIInChI=1S/C22H24ClNO2/c23-21-11-5-4-10-20(21)12-13-22(25)24-14-6-9-19(15-24)17-26-16-18-7-2-1-3-8-18/h1-5,7-8,10-13,19H,6,9,14-17H2/b13-12+
InChIKeyVPXHFUATIUOVJD-OUKQBFOZSA-N
MW369.89 g/mol
LogP4.81
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 90505090) has the molecular formula C22H24ClNO2 and a molecular weight of 369.89 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID90505090
Molecular FormulaC22H24ClNO2
Molecular Weight369.89 g/mol
Exact Mass369.15
IUPAC Name(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCCC(COCc2ccccc2)C1
InChIInChI=1S/C22H24ClNO2/c23-21-11-5-4-10-20(21)12-13-22(25)24-14-6-9-19(15-24)17-26-16-18-7-2-1-3-8-18/h1-5,7-8,10-13,19H,6,9,14-17H2/b13-12+
InChIKeyVPXHFUATIUOVJD-OUKQBFOZSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.81
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-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
2-(2-chloro-6-fluorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]ethanone
CID 90505258
3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941388
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281
1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one
CID 90505130
(2-fluorophenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505160
3-(2-chlorophenyl)-1-[3-[[4-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
CID 74496634
3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 171136723
(1-methylsulfonylpiperidin-4-yl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505242
N-(4-methylphenyl)-3-(phenylmethoxymethyl)piperidine-1-carboxamide
CID 90505534
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 90505090) is (E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCCC(COCc2ccccc2)C1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VPXHFUATIUOVJD-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H24ClNO2/c23-21-11-5-4-10-20(21)12-13-22(25)24-14-6-9-19(15-24)17-26-16-18-7-2-1-3-8-18/h1-5,7-8,10-13,19H,6,9,14-17H2/b13-12+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 369.89 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90505090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).