2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium

C20H22FN2O3+ — CID 8911967

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCC[NH+](CCN1C(=O)c2ccccc2C1=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C20H21FN2O3/c1-3-22(13-14-8-9-18(26-2)17(21)12-14)10-11-23-19(24)15-6-4-5-7-16(15)20(23)25/h4-9,12H,3,10-11,13H2,1-2H3/p+1
InChIKeyYTMPWZXXMMKXJS-UHFFFAOYSA-O
MW357.41 g/mol
LogP1.54
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium

2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium (PubChem CID 8911967) has the molecular formula C20H22FN2O3+ and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
PubChem CID8911967
Molecular FormulaC20H22FN2O3+
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCC[NH+](CCN1C(=O)c2ccccc2C1=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C20H21FN2O3/c1-3-22(13-14-8-9-18(26-2)17(21)12-14)10-11-23-19(24)15-6-4-5-7-16(15)20(23)25/h4-9,12H,3,10-11,13H2,1-2H3/p+1
InChIKeyYTMPWZXXMMKXJS-UHFFFAOYSA-O
XLogP1.54
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8666836
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]azanium
CID 9349421
2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione
CID 75472337
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9349101
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 9349297
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9349183
ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349287
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9349205
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9349147
ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349393

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium (CID 8911967) is 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium is CC[NH+](CCN1C(=O)c2ccccc2C1=O)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The InChIKey is YTMPWZXXMMKXJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21FN2O3/c1-3-22(13-14-8-9-18(26-2)17(21)12-14)10-11-23-19(24)15-6-4-5-7-16(15)20(23)25/h4-9,12H,3,10-11,13H2,1-2H3/p+1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium has a molecular weight of 357.41 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 8911967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).