2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone

C15H19N2O2+ — CID 54283838

IUPAC2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone
SMILESCCCOc1ccc(C(=O)Cn2cc[n+](C)c2)cc1
InChIInChI=1S/C15H19N2O2/c1-3-10-19-14-6-4-13(5-7-14)15(18)11-17-9-8-16(2)12-17/h4-9,12H,3,10-11H2,1-2H3/q+1
InChIKeyRSRQLBOORLIZKT-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.98
Rot. Bonds6

About 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone

2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone (PubChem CID 54283838) has the molecular formula C15H19N2O2+ and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone
PubChem CID54283838
Molecular FormulaC15H19N2O2+
Molecular Weight259.33 g/mol
Exact Mass259.14
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone
SMILESCCCOc1ccc(C(=O)Cn2cc[n+](C)c2)cc1
InChIInChI=1S/C15H19N2O2/c1-3-10-19-14-6-4-13(5-7-14)15(18)11-17-9-8-16(2)12-17/h4-9,12H,3,10-11H2,1-2H3/q+1
InChIKeyRSRQLBOORLIZKT-UHFFFAOYSA-N
XLogP1.98
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 174261434
2-(3-methylimidazol-3-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 155817951
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide
CID 175685653
2-tert-butylsulfanyl-1-(4-propoxyphenyl)ethanone
CID 65133875
[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate
CID 102354005
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
1-(4-propoxyphenyl)-2-(propylamino)ethanone
CID 82101916
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone (CID 54283838) is 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone is CCCOc1ccc(C(=O)Cn2cc[n+](C)c2)cc1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone?
The InChIKey is RSRQLBOORLIZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O2/c1-3-10-19-14-6-4-13(5-7-14)15(18)11-17-9-8-16(2)12-17/h4-9,12H,3,10-11H2,1-2H3/q+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone?
2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone has a molecular weight of 259.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone is sourced from PubChem (CID 54283838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).