2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile

C17H21N3O2 — CID 51172922

IUPAC2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H21N3O2/c18-12-14-4-1-2-5-15(14)13-19-7-9-20(10-8-19)17(21)16-6-3-11-22-16/h1-2,4-5,16H,3,6-11,13H2
InChIKeyIJTTWOSPZIXYIV-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.38
Rot. Bonds3

About 2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile

2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 51172922) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID51172922
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H21N3O2/c18-12-14-4-1-2-5-15(14)13-19-7-9-20(10-8-19)17(21)16-6-3-11-22-16/h1-2,4-5,16H,3,6-11,13H2
InChIKeyIJTTWOSPZIXYIV-UHFFFAOYSA-N
XLogP1.38
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-yl-[4-[(2-phenylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 134704589
2-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 56810172
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetonitrile
CID 27280952
[(2R)-oxolan-2-yl]-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 29235172
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
N-(2-cyanoethyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 78789242
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 6466812
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 2077821
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9237767
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile (CID 51172922) is 2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is IJTTWOSPZIXYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c18-12-14-4-1-2-5-15(14)13-19-7-9-20(10-8-19)17(21)16-6-3-11-22-16/h1-2,4-5,16H,3,6-11,13H2.
What are the key properties of 2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile?
2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 299.37 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51172922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).