1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one

C19H22N3O2+ — CID 7278093

IUPAC1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one
SMILESC[NH+]1CCN(C(=O)/C(=C\c2ccccc2)n2ccccc2=O)CC1
InChIInChI=1S/C19H21N3O2/c1-20-11-13-21(14-12-20)19(24)17(15-16-7-3-2-4-8-16)22-10-6-5-9-18(22)23/h2-10,15H,11-14H2,1H3/p+1/b17-15+
InChIKeyBDILTLAYIKAUTI-BMRADRMJSA-O
MW324.40 g/mol
LogP0.20
Rot. Bonds3

About 1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one

1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one (PubChem CID 7278093) has the molecular formula C19H22N3O2+ and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one
PubChem CID7278093
Molecular FormulaC19H22N3O2+
Molecular Weight324.40 g/mol
Exact Mass324.17
IUPAC Name1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one
SMILESC[NH+]1CCN(C(=O)/C(=C\c2ccccc2)n2ccccc2=O)CC1
InChIInChI=1S/C19H21N3O2/c1-20-11-13-21(14-12-20)19(24)17(15-16-7-3-2-4-8-16)22-10-6-5-9-18(22)23/h2-10,15H,11-14H2,1H3/p+1/b17-15+
InChIKeyBDILTLAYIKAUTI-BMRADRMJSA-O
XLogP0.20
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 1096681
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CID 6369812
1-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]pyridin-2-one
CID 51361867
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CID 4040076
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CID 7832344
1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
CID 25246820
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100668
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide
CID 7769657
N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7285143
N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7405920
3-(3-bromophenyl)-2-(2-oxo-1-pyridinyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 3584852
3-phenyl-2-piperidin-1-ylprop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one?
The IUPAC name of 1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one (CID 7278093) is 1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one.
What is the SMILES notation for 1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one?
The canonical SMILES for 1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one is C[NH+]1CCN(C(=O)/C(=C\c2ccccc2)n2ccccc2=O)CC1.
What is the InChIKey of 1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one?
The InChIKey is BDILTLAYIKAUTI-BMRADRMJSA-O. The full InChI is InChI=1S/C19H21N3O2/c1-20-11-13-21(14-12-20)19(24)17(15-16-7-3-2-4-8-16)22-10-6-5-9-18(22)23/h2-10,15H,11-14H2,1H3/p+1/b17-15+.
What are the key properties of 1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one?
1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one has a molecular weight of 324.40 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]pyridin-2-one is sourced from PubChem (CID 7278093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).