(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one

C19H22N3O+ — CID 9255234

IUPAC(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C19H21N3O/c1-16-4-2-3-5-17(16)6-7-19(23)22-14-12-21(13-15-22)18-8-10-20-11-9-18/h2-11H,12-15H2,1H3/p+1/b7-6+
InChIKeyURKLDUDIRWDENL-VOTSOKGWSA-O
MW308.41 g/mol
LogP2.17
Rot. Bonds3

About (E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 9255234) has the molecular formula C19H22N3O+ and a molecular weight of 308.41 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID9255234
Molecular FormulaC19H22N3O+
Molecular Weight308.41 g/mol
Exact Mass308.18
IUPAC Name(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C19H21N3O/c1-16-4-2-3-5-17(16)6-7-19(23)22-14-12-21(13-15-22)18-8-10-20-11-9-18/h2-11H,12-15H2,1H3/p+1/b7-6+
InChIKeyURKLDUDIRWDENL-VOTSOKGWSA-O
XLogP2.17
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.17
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-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9254787
ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 144503557
(E)-3-(2-methylphenyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341331
3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 69021228
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 27041312
(E)-3-(2-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122344226
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 9298823
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 113253546
(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122346229
(E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122338087

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one (CID 9255234) is (E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one is Cc1ccccc1/C=C/C(=O)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of (E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is URKLDUDIRWDENL-VOTSOKGWSA-O. The full InChI is InChI=1S/C19H21N3O/c1-16-4-2-3-5-17(16)6-7-19(23)22-14-12-21(13-15-22)18-8-10-20-11-9-18/h2-11H,12-15H2,1H3/p+1/b7-6+.
What are the key properties of (E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 308.41 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 9255234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).