(E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one

C16H22N2O2 — CID 43415977

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)N2CCC(O)CC2)cc1
InChIInChI=1S/C16H22N2O2/c1-17(2)14-6-3-13(4-7-14)5-8-16(20)18-11-9-15(19)10-12-18/h3-8,15,19H,9-12H2,1-2H3/b8-5+
InChIKeyLEESMMSSLSOWLP-VMPITWQZSA-N
MW274.36 g/mol
LogP1.75
Rot. Bonds3

About (E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 43415977) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
PubChem CID43415977
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)N2CCC(O)CC2)cc1
InChIInChI=1S/C16H22N2O2/c1-17(2)14-6-3-13(4-7-14)5-8-16(20)18-11-9-15(19)10-12-18/h3-8,15,19H,9-12H2,1-2H3/b8-5+
InChIKeyLEESMMSSLSOWLP-VMPITWQZSA-N
XLogP1.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028578
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109
3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43416045
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
1-cyclohexyl-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54338045
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one (CID 43415977) is (E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)N2CCC(O)CC2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is LEESMMSSLSOWLP-VMPITWQZSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-17(2)14-6-3-13(4-7-14)5-8-16(20)18-11-9-15(19)10-12-18/h3-8,15,19H,9-12H2,1-2H3/b8-5+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 43415977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).