1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile

C21H31N3O2 — CID 97272514

IUPAC1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(Cc2ccccc2OC[C@@H](O)CN2CCCCC2)CC1
InChIInChI=1S/C21H31N3O2/c22-14-18-8-12-24(13-9-18)15-19-6-2-3-7-21(19)26-17-20(25)16-23-10-4-1-5-11-23/h2-3,6-7,18,20,25H,1,4-5,8-13,15-17H2/t20-/m0/s1
InChIKeyKGOGFPUWZRTGDI-FQEVSTJZSA-N
MW357.50 g/mol
LogP2.65
Rot. Bonds7

About 1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile

1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile (PubChem CID 97272514) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
PubChem CID97272514
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(Cc2ccccc2OC[C@@H](O)CN2CCCCC2)CC1
InChIInChI=1S/C21H31N3O2/c22-14-18-8-12-24(13-9-18)15-19-6-2-3-7-21(19)26-17-20(25)16-23-10-4-1-5-11-23/h2-3,6-7,18,20,25H,1,4-5,8-13,15-17H2/t20-/m0/s1
InChIKeyKGOGFPUWZRTGDI-FQEVSTJZSA-N
XLogP2.65
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
CID 97272513
(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656
1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72910907
1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 97285514
3-[4-[[2-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperazin-1-yl]propanamide
CID 29218545
2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72939752
1-cyclopentyl-4-[[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-2-one
CID 45211340
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 72900063

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile (CID 97272514) is 1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile is N#CC1CCN(Cc2ccccc2OC[C@@H](O)CN2CCCCC2)CC1.
What is the InChIKey of 1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile?
The InChIKey is KGOGFPUWZRTGDI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N3O2/c22-14-18-8-12-24(13-9-18)15-19-6-2-3-7-21(19)26-17-20(25)16-23-10-4-1-5-11-23/h2-3,6-7,18,20,25H,1,4-5,8-13,15-17H2/t20-/m0/s1.
What are the key properties of 1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile?
1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile has a molecular weight of 357.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 97272514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).