4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C17H22N2O3 — CID 110887081

IUPAC4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCCCC1CCO
InChIInChI=1S/C17H22N2O3/c1-13(22-16-7-5-14(12-18)6-8-16)17(21)19-10-3-2-4-15(19)9-11-20/h5-8,13,15,20H,2-4,9-11H2,1H3
InChIKeyUWTVGUFGGXGPPT-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.09
Rot. Bonds5

About 4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 110887081) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID110887081
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCCCC1CCO
InChIInChI=1S/C17H22N2O3/c1-13(22-16-7-5-14(12-18)6-8-16)17(21)19-10-3-2-4-15(19)9-11-20/h5-8,13,15,20H,2-4,9-11H2,1H3
InChIKeyUWTVGUFGGXGPPT-UHFFFAOYSA-N
XLogP2.09
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887926
3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid
CID 124695393
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 116636000
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 62469124
3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid
CID 124695958
4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 134020958
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262567
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile
CID 51152868
3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
CID 95978231
(2R)-2-(4-cyanophenoxy)-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]propanamide
CID 94796902

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 110887081) is 4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is CC(Oc1ccc(C#N)cc1)C(=O)N1CCCCC1CCO.
What is the InChIKey of 4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is UWTVGUFGGXGPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-13(22-16-7-5-14(12-18)6-8-16)17(21)19-10-3-2-4-15(19)9-11-20/h5-8,13,15,20H,2-4,9-11H2,1H3.
What are the key properties of 4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 302.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 110887081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).