(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride

C18H21ClN2O2 — CID 51056416

IUPAC(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride
SMILESCN(C)CCOc1ccc(/C=C/C(=O)c2cccnc2)cc1.Cl
InChIInChI=1S/C18H20N2O2.ClH/c1-20(2)12-13-22-17-8-5-15(6-9-17)7-10-18(21)16-4-3-11-19-14-16;/h3-11,14H,12-13H2,1-2H3;1H/b10-7+;
InChIKeyIXSWJUZTAOYRGC-HCUGZAAXSA-N
MW332.83 g/mol
LogP3.34
Rot. Bonds7

About (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride

(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride (PubChem CID 51056416) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride
PubChem CID51056416
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride
SMILESCN(C)CCOc1ccc(/C=C/C(=O)c2cccnc2)cc1.Cl
InChIInChI=1S/C18H20N2O2.ClH/c1-20(2)12-13-22-17-8-5-15(6-9-17)7-10-18(21)16-4-3-11-19-14-16;/h3-11,14H,12-13H2,1-2H3;1H/b10-7+;
InChIKeyIXSWJUZTAOYRGC-HCUGZAAXSA-N
XLogP3.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 15086407
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
N-[4-(3-oxo-3-pyridin-3-ylprop-1-enyl)phenyl]acetamide
CID 622324
(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(2-methyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)prop-2-en-1-one
CID 146107889
4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile
CID 97464252
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580
3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
CID 76951172
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride (CID 51056416) is (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride is CN(C)CCOc1ccc(/C=C/C(=O)c2cccnc2)cc1.Cl.
What is the InChIKey of (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride?
The InChIKey is IXSWJUZTAOYRGC-HCUGZAAXSA-N. The full InChI is InChI=1S/C18H20N2O2.ClH/c1-20(2)12-13-22-17-8-5-15(6-9-17)7-10-18(21)16-4-3-11-19-14-16;/h3-11,14H,12-13H2,1-2H3;1H/b10-7+;.
What are the key properties of (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride?
(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride has a molecular weight of 332.83 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 51056416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).