2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone

C17H22N3O2+ — CID 87584773

IUPAC2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone
SMILESCc1n(CC(=O)c2ccc(N3CCOCC3)cc2)cc[n+]1C
InChIInChI=1S/C17H22N3O2/c1-14-18(2)7-8-20(14)13-17(21)15-3-5-16(6-4-15)19-9-11-22-12-10-19/h3-8H,9-13H2,1-2H3/q+1
InChIKeyGBGAVDBKQSEZKW-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.34
Rot. Bonds4

About 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone

2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone (PubChem CID 87584773) has the molecular formula C17H22N3O2+ and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone
PubChem CID87584773
Molecular FormulaC17H22N3O2+
Molecular Weight300.38 g/mol
Exact Mass300.17
IUPAC Name2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone
SMILESCc1n(CC(=O)c2ccc(N3CCOCC3)cc2)cc[n+]1C
InChIInChI=1S/C17H22N3O2/c1-14-18(2)7-8-20(14)13-17(21)15-3-5-16(6-4-15)19-9-11-22-12-10-19/h3-8H,9-13H2,1-2H3/q+1
InChIKeyGBGAVDBKQSEZKW-UHFFFAOYSA-N
XLogP1.34
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-morpholin-4-ylphenyl)ethanone
CID 130136658
2-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 54215076
5-(4-methylphenyl)-1-(4-morpholin-4-ylphenyl)pentan-1-one
CID 90150489
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
3-methyl-1-(4-morpholin-4-ylphenyl)but-2-en-1-one
CID 146007688
2-hydroxy-1-[4-[[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216761
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
4-morpholin-4-ylbenzenecarbothioic S-acid
CID 20689810
8-(4-morpholin-4-ylphenyl)-8-oxooctanoic acid
CID 68621761
3-(4-bromophenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 91755643
1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone
CID 75486984
4-[4-[(E)-3-(4-morpholin-4-ylphenyl)but-2-en-2-yl]phenyl]morpholine
CID 15946701

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone?
The IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone (CID 87584773) is 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone.
What is the SMILES notation for 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone?
The canonical SMILES for 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone is Cc1n(CC(=O)c2ccc(N3CCOCC3)cc2)cc[n+]1C.
What is the InChIKey of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone?
The InChIKey is GBGAVDBKQSEZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N3O2/c1-14-18(2)7-8-20(14)13-17(21)15-3-5-16(6-4-15)19-9-11-22-12-10-19/h3-8H,9-13H2,1-2H3/q+1.
What are the key properties of 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone?
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone has a molecular weight of 300.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-morpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 87584773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).