(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C17H23NO2 — CID 27912646

IUPAC(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C17H23NO2/c1-13-10-14(2)12-18(11-13)17(19)9-6-15-4-7-16(20-3)8-5-15/h4-9,13-14H,10-12H2,1-3H3/b9-6+/t13-,14+
InChIKeyOAYRIRLSJSWRNK-YLXGSJGQSA-N
MW273.38 g/mol
LogP3.21
Rot. Bonds3

About (E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 27912646) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID27912646
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C17H23NO2/c1-13-10-14(2)12-18(11-13)17(19)9-6-15-4-7-16(20-3)8-5-15/h4-9,13-14H,10-12H2,1-3H3/b9-6+/t13-,14+
InChIKeyOAYRIRLSJSWRNK-YLXGSJGQSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.21
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-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
(E)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
(E)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 102934428
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 27912646) is (E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2C[C@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of (E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is OAYRIRLSJSWRNK-YLXGSJGQSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-10-14(2)12-18(11-13)17(19)9-6-15-4-7-16(20-3)8-5-15/h4-9,13-14H,10-12H2,1-3H3/b9-6+/t13-,14+.
What are the key properties of (E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 27912646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).