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

C21H25N3O — CID 721304

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)N2CCCC[C@H]2c2cccnc2)cc1
InChIInChI=1S/C21H25N3O/c1-23(2)19-11-8-17(9-12-19)10-13-21(25)24-15-4-3-7-20(24)18-6-5-14-22-16-18/h5-6,8-14,16,20H,3-4,7,15H2,1-2H3/b13-10+/t20-/m0/s1
InChIKeyQXUZVZYIXROQCY-YPNIWSFNSA-N
MW335.45 g/mol
LogP3.91
Rot. Bonds4

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

(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 721304) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one
PubChem CID721304
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)N2CCCC[C@H]2c2cccnc2)cc1
InChIInChI=1S/C21H25N3O/c1-23(2)19-11-8-17(9-12-19)10-13-21(25)24-15-4-3-7-20(24)18-6-5-14-22-16-18/h5-6,8-14,16,20H,3-4,7,15H2,1-2H3/b13-10+/t20-/m0/s1
InChIKeyQXUZVZYIXROQCY-YPNIWSFNSA-N
XLogP3.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
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

(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42923748
(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid
CID 43578410
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 90897952
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42921863
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
(2-pyridin-3-ylpyrrolidin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 136529691
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 125005357

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one (CID 721304) is (E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)N2CCCC[C@H]2c2cccnc2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is QXUZVZYIXROQCY-YPNIWSFNSA-N. The full InChI is InChI=1S/C21H25N3O/c1-23(2)19-11-8-17(9-12-19)10-13-21(25)24-15-4-3-7-20(24)18-6-5-14-22-16-18/h5-6,8-14,16,20H,3-4,7,15H2,1-2H3/b13-10+/t20-/m0/s1.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 335.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 721304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).