[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol

C21H22N3O6+ — CID 142801432

IUPAC[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol
SMILESCCOc1cc(C(CC#N)N2C(=O)c3cccc([NH+]=O)c3C2=O)ccc1OC.CO
InChIInChI=1S/C20H17N3O5.CH4O/c1-3-28-17-11-12(7-8-16(17)27-2)15(9-10-21)23-19(24)13-5-4-6-14(22-26)18(13)20(23)25;1-2/h4-8,11,15H,3,9H2,1-2H3;2H,1H3/p+1
InChIKeyWHRNOEMVXHIZHC-UHFFFAOYSA-O
MW412.42 g/mol
LogP1.43
Rot. Bonds7

About [2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol

[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol (PubChem CID 142801432) has the molecular formula C21H22N3O6+ and a molecular weight of 412.42 g/mol. Its IUPAC name is [2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol.

Molecular Properties

Compound Name[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol
PubChem CID142801432
Molecular FormulaC21H22N3O6+
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol
SMILESCCOc1cc(C(CC#N)N2C(=O)c3cccc([NH+]=O)c3C2=O)ccc1OC.CO
InChIInChI=1S/C20H17N3O5.CH4O/c1-3-28-17-11-12(7-8-16(17)27-2)15(9-10-21)23-19(24)13-5-4-6-14(22-26)18(13)20(23)25;1-2/h4-8,11,15H,3,9H2,1-2H3;2H,1H3/p+1
InChIKeyWHRNOEMVXHIZHC-UHFFFAOYSA-O
XLogP1.43
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile
CID 143246329
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
3-(3-ethoxy-4-methoxyphenyl)-N-hydroxy-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanamide
CID 142645659
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 123222376
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542
N-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 67417651
2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
CID 141117216
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol?
The IUPAC name of [2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol (CID 142801432) is [2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol.
What is the SMILES notation for [2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol?
The canonical SMILES for [2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol is CCOc1cc(C(CC#N)N2C(=O)c3cccc([NH+]=O)c3C2=O)ccc1OC.CO.
What is the InChIKey of [2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol?
The InChIKey is WHRNOEMVXHIZHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N3O5.CH4O/c1-3-28-17-11-12(7-8-16(17)27-2)15(9-10-21)23-19(24)13-5-4-6-14(22-26)18(13)20(23)25;1-2/h4-8,11,15H,3,9H2,1-2H3;2H,1H3/p+1.
What are the key properties of [2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol?
[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol has a molecular weight of 412.42 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-oxoazanium;methanol is sourced from PubChem (CID 142801432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).