4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile

C21H25N3O2 — CID 9398842

IUPAC4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(OCCN2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C21H25N3O2/c1-25-20-6-8-21(9-7-20)26-15-14-23-10-12-24(13-11-23)17-19-4-2-18(16-22)3-5-19/h2-9H,10-15,17H2,1H3
InChIKeyBSLNKQFPRRLRJY-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.76
Rot. Bonds7

About 4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 9398842) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID9398842
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(OCCN2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C21H25N3O2/c1-25-20-6-8-21(9-7-20)26-15-14-23-10-12-24(13-11-23)17-19-4-2-18(16-22)3-5-19/h2-9H,10-15,17H2,1H3
InChIKeyBSLNKQFPRRLRJY-UHFFFAOYSA-N
XLogP2.76
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-4-[2-(4-methoxyphenoxy)ethyl]piperazine
CID 141313696
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 30737845
N-(4-cyanophenyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 38159589
1-[2-(4-methoxyphenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]piperazine
CID 30746046
4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8658135
3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 55832411
4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8725841
2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 82163922
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 166605362

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile (CID 9398842) is 4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile is COc1ccc(OCCN2CCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is BSLNKQFPRRLRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-25-20-6-8-21(9-7-20)26-15-14-23-10-12-24(13-11-23)17-19-4-2-18(16-22)3-5-19/h2-9H,10-15,17H2,1H3.
What are the key properties of 4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 9398842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).