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

C22H25NO2 — CID 46538687

IUPAC(E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
SMILESCOc1ccccc1/C=C(/C(=O)N1CCC(C)CC1)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-17-12-14-23(15-13-17)22(24)20(18-8-4-3-5-9-18)16-19-10-6-7-11-21(19)25-2/h3-11,16-17H,12-15H2,1-2H3/b20-16+
InChIKeyAAYRWHWARQXDOF-CAPFRKAQSA-N
MW335.45 g/mol
LogP4.49
Rot. Bonds4

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

(E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one (PubChem CID 46538687) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
PubChem CID46538687
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
SMILESCOc1ccccc1/C=C(/C(=O)N1CCC(C)CC1)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-17-12-14-23(15-13-17)22(24)20(18-8-4-3-5-9-18)16-19-10-6-7-11-21(19)25-2/h3-11,16-17H,12-15H2,1-2H3/b20-16+
InChIKeyAAYRWHWARQXDOF-CAPFRKAQSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 46555322
(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 39290149
3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one
CID 72692928
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448218
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3958330
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448237
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1481439
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-enamide
CID 55699882
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 4201936
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844256
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844273

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one (CID 46538687) is (E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one is COc1ccccc1/C=C(/C(=O)N1CCC(C)CC1)c1ccccc1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one?
The InChIKey is AAYRWHWARQXDOF-CAPFRKAQSA-N. The full InChI is InChI=1S/C22H25NO2/c1-17-12-14-23(15-13-17)22(24)20(18-8-4-3-5-9-18)16-19-10-6-7-11-21(19)25-2/h3-11,16-17H,12-15H2,1-2H3/b20-16+.
What are the key properties of (E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one?
(E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 46538687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).