7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one

C21H22N4O4 — CID 68778767

IUPAC7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one
SMILESCCOc1cc(C(Cc2nnco2)N2Cc3cccc(N)c3C2=O)ccc1OC
InChIInChI=1S/C21H22N4O4/c1-3-28-18-9-13(7-8-17(18)27-2)16(10-19-24-23-12-29-19)25-11-14-5-4-6-15(22)20(14)21(25)26/h4-9,12,16H,3,10-11,22H2,1-2H3
InChIKeyXHPXKFZIWCSIML-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.00
Rot. Bonds7

About 7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one

7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one (PubChem CID 68778767) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one
PubChem CID68778767
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one
SMILESCCOc1cc(C(Cc2nnco2)N2Cc3cccc(N)c3C2=O)ccc1OC
InChIInChI=1S/C21H22N4O4/c1-3-28-18-9-13(7-8-17(18)27-2)16(10-19-24-23-12-29-19)25-11-14-5-4-6-15(22)20(14)21(25)26/h4-9,12,16H,3,10-11,22H2,1-2H3
InChIKeyXHPXKFZIWCSIML-UHFFFAOYSA-N
XLogP3.00
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one
CID 10222178
2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide
CID 161259513
[1-[[3-(4-amino-3-oxo-1H-isoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] hydrogen carbonate
CID 10008232
3-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-1,1-dimethylurea
CID 11598090
3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide
CID 70331545
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176
[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate
CID 58620214
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride
CID 159094651
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 58620213
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 10413688

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one (CID 68778767) is 7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one is CCOc1cc(C(Cc2nnco2)N2Cc3cccc(N)c3C2=O)ccc1OC.
What is the InChIKey of 7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one?
The InChIKey is XHPXKFZIWCSIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-28-18-9-13(7-8-17(18)27-2)16(10-19-24-23-12-29-19)25-11-14-5-4-6-15(22)20(14)21(25)26/h4-9,12,16H,3,10-11,22H2,1-2H3.
What are the key properties of 7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one?
7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one has a molecular weight of 394.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(1,3,4-oxadiazol-2-yl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 68778767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).