4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile

C17H23N3O — CID 171272527

IUPAC4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc([C@H](C2CCOCC2)N2CCNCC2)cc1
InChIInChI=1S/C17H23N3O/c18-13-14-1-3-15(4-2-14)17(16-5-11-21-12-6-16)20-9-7-19-8-10-20/h1-4,16-17,19H,5-12H2/t17-/m1/s1
InChIKeyAKNAVDADTAZMFY-QGZVFWFLSA-N
MW285.39 g/mol
LogP1.93
Rot. Bonds3

About 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile

4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile (PubChem CID 171272527) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile
PubChem CID171272527
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc([C@H](C2CCOCC2)N2CCNCC2)cc1
InChIInChI=1S/C17H23N3O/c18-13-14-1-3-15(4-2-14)17(16-5-11-21-12-6-16)20-9-7-19-8-10-20/h1-4,16-17,19H,5-12H2/t17-/m1/s1
InChIKeyAKNAVDADTAZMFY-QGZVFWFLSA-N
XLogP1.93
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171285146
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzonitrile
CID 171285149
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171287621
1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
CID 171279538
1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290879
1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine
CID 171279715
N,N-diethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]aniline
CID 171279360
1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171297107
1-[(S)-(5-chlorofuran-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171282481
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818
1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289486

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile (CID 171272527) is 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile is N#Cc1ccc([C@H](C2CCOCC2)N2CCNCC2)cc1.
What is the InChIKey of 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile?
The InChIKey is AKNAVDADTAZMFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23N3O/c18-13-14-1-3-15(4-2-14)17(16-5-11-21-12-6-16)20-9-7-19-8-10-20/h1-4,16-17,19H,5-12H2/t17-/m1/s1.
What are the key properties of 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile?
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 171272527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).