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

C18H20N3O+ — CID 4743077

IUPAC3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H19N3O/c22-18(10-9-16-6-2-1-3-7-16)21-14-12-20(13-15-21)17-8-4-5-11-19-17/h1-11H,12-15H2/p+1
InChIKeyZFQLDSVUDZSWAW-UHFFFAOYSA-O
MW294.38 g/mol
LogP1.86
Rot. Bonds3

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

3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 4743077) has the molecular formula C18H20N3O+ and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID4743077
Molecular FormulaC18H20N3O+
Molecular Weight294.38 g/mol
Exact Mass294.16
IUPAC Name3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H19N3O/c22-18(10-9-16-6-2-1-3-7-16)21-14-12-20(13-15-21)17-8-4-5-11-19-17/h1-11H,12-15H2/p+1
InChIKeyZFQLDSVUDZSWAW-UHFFFAOYSA-O
XLogP1.86
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.86
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

4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 1320699

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 4743077) is 3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(C=Cc1ccccc1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is ZFQLDSVUDZSWAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O/c22-18(10-9-16-6-2-1-3-7-16)21-14-12-20(13-15-21)17-8-4-5-11-19-17/h1-11H,12-15H2/p+1.
What are the key properties of 3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one?
3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 294.38 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 4743077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).