diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium

C21H28NO3+ — CID 24833135

IUPACdiethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium
SMILESCC[N+](C)(CC)CC(OC(=O)c1ccccc1OC)c1ccccc1
InChIInChI=1S/C21H28NO3/c1-5-22(3,6-2)16-20(17-12-8-7-9-13-17)25-21(23)18-14-10-11-15-19(18)24-4/h7-15,20H,5-6,16H2,1-4H3/q+1
InChIKeyQWDDJPSAQFRCPS-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.08
Rot. Bonds8

About diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium

diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium (PubChem CID 24833135) has the molecular formula C21H28NO3+ and a molecular weight of 342.46 g/mol. Its IUPAC name is diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium
PubChem CID24833135
Molecular FormulaC21H28NO3+
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Namediethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium
SMILESCC[N+](C)(CC)CC(OC(=O)c1ccccc1OC)c1ccccc1
InChIInChI=1S/C21H28NO3/c1-5-22(3,6-2)16-20(17-12-8-7-9-13-17)25-21(23)18-14-10-11-15-19(18)24-4/h7-15,20H,5-6,16H2,1-4H3/q+1
InChIKeyQWDDJPSAQFRCPS-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide
CID 24833138
(2-benzoyloxy-2-phenylethyl)-ethyl-dimethylazanium
CID 24833212
pentadecan-5-yl 2-methoxybenzoate
CID 531554
tetradecan-4-yl 2-methoxybenzoate
CID 531550
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 67858828
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 9414572
[(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate
CID 99790575
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
ethane;methyl 2-methoxybenzoate
CID 178037044

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium?
The IUPAC name of diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium (CID 24833135) is diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium.
What is the SMILES notation for diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium?
The canonical SMILES for diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium is CC[N+](C)(CC)CC(OC(=O)c1ccccc1OC)c1ccccc1.
What is the InChIKey of diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium?
The InChIKey is QWDDJPSAQFRCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO3/c1-5-22(3,6-2)16-20(17-12-8-7-9-13-17)25-21(23)18-14-10-11-15-19(18)24-4/h7-15,20H,5-6,16H2,1-4H3/q+1.
What are the key properties of diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium?
diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium has a molecular weight of 342.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(2-methoxybenzoyl)oxy-2-phenylethyl]-methylazanium is sourced from PubChem (CID 24833135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).