2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride

C17H23ClN4O — CID 87584525

IUPAC2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride
SMILESCc1n(CC(=O)N2CCN(c3ccccc3)CC2)cc[n+]1C.[Cl-]
InChIInChI=1S/C17H23N4O.ClH/c1-15-18(2)8-9-21(15)14-17(22)20-12-10-19(11-13-20)16-6-4-3-5-7-16;/h3-9H,10-14H2,1-2H3;1H/q+1;/p-1
InChIKeyMSSNGALYIZCCFH-UHFFFAOYSA-M
MW334.85 g/mol
LogP-2.03
Rot. Bonds3

About 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride

2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride (PubChem CID 87584525) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride.

Molecular Properties

Compound Name2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride
PubChem CID87584525
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride
SMILESCc1n(CC(=O)N2CCN(c3ccccc3)CC2)cc[n+]1C.[Cl-]
InChIInChI=1S/C17H23N4O.ClH/c1-15-18(2)8-9-21(15)14-17(22)20-12-10-19(11-13-20)16-6-4-3-5-7-16;/h3-9H,10-14H2,1-2H3;1H/q+1;/p-1
InChIKeyMSSNGALYIZCCFH-UHFFFAOYSA-M
XLogP-2.03
TPSA32.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 5-2.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone
CID 87584773
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
CID 50755410
N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indol-4-yl]acetamide
CID 71828394
2-(4,5-dimethyl-2H-1,3-thiazol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone;hydrobromide
CID 173113589
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
N-methyl-3-oxo-N-phenyl-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949403
1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 112778988
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134
(3-methylimidazol-3-ium-1-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39871302

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride?
The IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride (CID 87584525) is 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride.
What is the SMILES notation for 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride?
The canonical SMILES for 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride is Cc1n(CC(=O)N2CCN(c3ccccc3)CC2)cc[n+]1C.[Cl-].
What is the InChIKey of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride?
The InChIKey is MSSNGALYIZCCFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N4O.ClH/c1-15-18(2)8-9-21(15)14-17(22)20-12-10-19(11-13-20)16-6-4-3-5-7-16;/h3-9H,10-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride?
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride has a molecular weight of 334.85 g/mol, XLogP of -2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride is sourced from PubChem (CID 87584525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).