3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile

C15H21N3O2 — CID 43592078

IUPAC3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCN(CCO)CC2)c1
InChIInChI=1S/C15H21N3O2/c16-13-14-2-1-3-15(12-14)20-11-9-18-6-4-17(5-7-18)8-10-19/h1-3,12,19H,4-11H2
InChIKeyFBAISWVKAZBEKX-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.55
Rot. Bonds6

About 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile

3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 43592078) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
PubChem CID43592078
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCN(CCO)CC2)c1
InChIInChI=1S/C15H21N3O2/c16-13-14-2-1-3-15(12-14)20-11-9-18-6-4-17(5-7-18)8-10-19/h1-3,12,19H,4-11H2
InChIKeyFBAISWVKAZBEKX-UHFFFAOYSA-N
XLogP0.55
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
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3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 95285974
3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 55832411
(2S)-2-[1-[2-(3-cyanophenoxy)ethyl]piperidin-4-yl]-2-hydroxyacetamide
CID 129489911
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
2-[4-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-1-yl]ethanol
CID 63309734
3-[2-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzonitrile
CID 56817172

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile (CID 43592078) is 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile is N#Cc1cccc(OCCN2CCN(CCO)CC2)c1.
What is the InChIKey of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is FBAISWVKAZBEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-13-14-2-1-3-15(12-14)20-11-9-18-6-4-17(5-7-18)8-10-19/h1-3,12,19H,4-11H2.
What are the key properties of 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile?
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 275.35 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 43592078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).