2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile

C18H23N3O3 — CID 51165264

IUPAC2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C18H23N3O3/c19-12-15-4-1-2-6-17(15)24-14-18(22)21-9-7-20(8-10-21)13-16-5-3-11-23-16/h1-2,4,6,16H,3,5,7-11,13-14H2
InChIKeyRLSHIHUHNCMXET-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.26
Rot. Bonds5

About 2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile

2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 51165264) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile
PubChem CID51165264
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C18H23N3O3/c19-12-15-4-1-2-6-17(15)24-14-18(22)21-9-7-20(8-10-21)13-16-5-3-11-23-16/h1-2,4,6,16H,3,5,7-11,13-14H2
InChIKeyRLSHIHUHNCMXET-UHFFFAOYSA-N
XLogP1.26
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 9166982
2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 38607341
2-[2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 51198255
2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile
CID 56813489
3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile
CID 129498331
2-methoxy-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 94794263
2-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethoxy]benzonitrile
CID 4885426
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65161585
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(2-cyanophenoxy)acetate
CID 2372728
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 103533289

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile (CID 51165264) is 2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is RLSHIHUHNCMXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c19-12-15-4-1-2-6-17(15)24-14-18(22)21-9-7-20(8-10-21)13-16-5-3-11-23-16/h1-2,4,6,16H,3,5,7-11,13-14H2.
What are the key properties of 2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile?
2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 51165264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).