2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile

C18H18N2O2 — CID 82163922

IUPAC2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCOc1ccc(OCCN2Cc3ccc(C#N)cc3C2)cc1
InChIInChI=1S/C18H18N2O2/c1-21-17-4-6-18(7-5-17)22-9-8-20-12-15-3-2-14(11-19)10-16(15)13-20/h2-7,10H,8-9,12-13H2,1H3
InChIKeyRUQNHDPSIIMCMS-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.96
Rot. Bonds5

About 2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile

2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 82163922) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID82163922
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCOc1ccc(OCCN2Cc3ccc(C#N)cc3C2)cc1
InChIInChI=1S/C18H18N2O2/c1-21-17-4-6-18(7-5-17)22-9-8-20-12-15-3-2-14(11-19)10-16(15)13-20/h2-7,10H,8-9,12-13H2,1H3
InChIKeyRUQNHDPSIIMCMS-UHFFFAOYSA-N
XLogP2.96
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 94778704
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
CID 901228
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
4-methoxy(13C)benzonitrile
CID 175991125
N-(4-cyanophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 38159589
4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
CID 55050236
3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 82164143
2-fluoro-6-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]benzonitrile
CID 9025171

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile (CID 82163922) is 2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile is COc1ccc(OCCN2Cc3ccc(C#N)cc3C2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is RUQNHDPSIIMCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-21-17-4-6-18(7-5-17)22-9-8-20-12-15-3-2-14(11-19)10-16(15)13-20/h2-7,10H,8-9,12-13H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile?
2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 294.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 82163922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).