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

C17H22N2O3 — CID 110887926

IUPAC2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccccc1C#N)C(=O)N1CCCCC1CCO
InChIInChI=1S/C17H22N2O3/c1-13(22-16-8-3-2-6-14(16)12-18)17(21)19-10-5-4-7-15(19)9-11-20/h2-3,6,8,13,15,20H,4-5,7,9-11H2,1H3
InChIKeyKCSOOCFLQXDVKH-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.09
Rot. Bonds5

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

2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 110887926) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID110887926
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccccc1C#N)C(=O)N1CCCCC1CCO
InChIInChI=1S/C17H22N2O3/c1-13(22-16-8-3-2-6-14(16)12-18)17(21)19-10-5-4-7-15(19)9-11-20/h2-3,6,8,13,15,20H,4-5,7,9-11H2,1H3
InChIKeyKCSOOCFLQXDVKH-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

(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766784
(2S)-1-[(2R)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766785
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081
2-(2-fluorophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468076
2-[(2S)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759342
2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759344
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 62469124
2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 66291798
3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid
CID 124695958
2-[(2R)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 94069919
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid
CID 124695393

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 110887926) is 2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is CC(Oc1ccccc1C#N)C(=O)N1CCCCC1CCO.
What is the InChIKey of 2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is KCSOOCFLQXDVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-13(22-16-8-3-2-6-14(16)12-18)17(21)19-10-5-4-7-15(19)9-11-20/h2-3,6,8,13,15,20H,4-5,7,9-11H2,1H3.
What are the key properties of 2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
2-[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 2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 110887926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).