4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile

C17H24N2O3 — CID 110901888

IUPAC4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCCOC1CCN(CC(O)COc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H24N2O3/c1-2-21-17-7-9-19(10-8-17)12-15(20)13-22-16-5-3-14(11-18)4-6-16/h3-6,15,17,20H,2,7-10,12-13H2,1H3
InChIKeyKGADEMIDDWVWLO-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.80
Rot. Bonds7

About 4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile

4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 110901888) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID110901888
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCCOC1CCN(CC(O)COc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H24N2O3/c1-2-21-17-7-9-19(10-8-17)12-15(20)13-22-16-5-3-14(11-18)4-6-16/h3-6,15,17,20H,2,7-10,12-13H2,1H3
InChIKeyKGADEMIDDWVWLO-UHFFFAOYSA-N
XLogP1.80
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile
CID 55865672
4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
1-(4-ethoxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 110906834
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55831917
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile (CID 110901888) is 4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile is CCOC1CCN(CC(O)COc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is KGADEMIDDWVWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-2-21-17-7-9-19(10-8-17)12-15(20)13-22-16-5-3-14(11-18)4-6-16/h3-6,15,17,20H,2,7-10,12-13H2,1H3.
What are the key properties of 4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 304.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 110901888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).