3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile

C18H25N3O2 — CID 95285974

IUPAC3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCN(C[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C18H25N3O2/c19-14-16-3-1-4-17(13-16)23-12-10-20-6-8-21(9-7-20)15-18-5-2-11-22-18/h1,3-4,13,18H,2,5-12,15H2/t18-/m0/s1
InChIKeyCKKBRVLWSGSSBO-SFHVURJKSA-N
MW315.42 g/mol
LogP1.73
Rot. Bonds6

About 3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile

3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 95285974) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile
PubChem CID95285974
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCN(C[C@@H]3CCCO3)CC2)c1
InChIInChI=1S/C18H25N3O2/c19-14-16-3-1-4-17(13-16)23-12-10-20-6-8-21(9-7-20)15-18-5-2-11-22-18/h1,3-4,13,18H,2,5-12,15H2/t18-/m0/s1
InChIKeyCKKBRVLWSGSSBO-SFHVURJKSA-N
XLogP1.73
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-ethoxyphenoxy)ethyl]-4-(oxolan-2-ylmethyl)piperazine
CID 50956772
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 43288608
3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60517871
3-[2-(8-azaspiro[4.5]decan-8-yl)ethoxy]benzonitrile
CID 63160927
3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile
CID 61356563
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile (CID 95285974) is 3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile is N#Cc1cccc(OCCN2CCN(C[C@@H]3CCCO3)CC2)c1.
What is the InChIKey of 3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is CKKBRVLWSGSSBO-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N3O2/c19-14-16-3-1-4-17(13-16)23-12-10-20-6-8-21(9-7-20)15-18-5-2-11-22-18/h1,3-4,13,18H,2,5-12,15H2/t18-/m0/s1.
What are the key properties of 3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile?
3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 315.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 95285974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).