3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

C19H27N3O2 — CID 54856534

IUPAC3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2ccc(OCC3CCCO3)cc2)CC1
InChIInChI=1S/C19H27N3O2/c20-8-2-9-21-10-12-22(13-11-21)15-17-4-6-18(7-5-17)24-16-19-3-1-14-23-19/h4-7,19H,1-3,9-16H2
InChIKeyXMQBSMVPQKVMJF-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.28
Rot. Bonds7

About 3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856534) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID54856534
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2ccc(OCC3CCCO3)cc2)CC1
InChIInChI=1S/C19H27N3O2/c20-8-2-9-21-10-12-22(13-11-21)15-17-4-6-18(7-5-17)24-16-19-3-1-14-23-19/h4-7,19H,1-3,9-16H2
InChIKeyXMQBSMVPQKVMJF-UHFFFAOYSA-N
XLogP2.28
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(oxan-2-ylmethoxy)phenyl]acetonitrile
CID 43422058
3-[4-[[(2S)-oxolan-2-yl]methoxy]piperidin-1-yl]propanenitrile
CID 96926614
4-methyl-1-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120909762
2-[1-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728663
2-[(4-iodophenoxy)methyl]oxolane
CID 60644314
[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]methanamine
CID 43174548
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 54798939
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
CID 51075570
(3R)-5-oxo-1-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 94032967
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 78811024
4-[[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94112792

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 54856534) is 3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(Cc2ccc(OCC3CCCO3)cc2)CC1.
What is the InChIKey of 3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is XMQBSMVPQKVMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c20-8-2-9-21-10-12-22(13-11-21)15-17-4-6-18(7-5-17)24-16-19-3-1-14-23-19/h4-7,19H,1-3,9-16H2.
What are the key properties of 3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 329.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).