3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride

C17H25Cl2N3O — CID 171287621

IUPAC3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cccc([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C17H23N3O.2ClH/c18-13-14-2-1-3-16(12-14)17(15-4-10-21-11-5-15)20-8-6-19-7-9-20;;/h1-3,12,15,17,19H,4-11H2;2*1H/t17-;;/m1../s1
InChIKeyIJYBQGLFXQSDAR-ZEECNFPPSA-N
MW358.31 g/mol
LogP2.77
Rot. Bonds3

About 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride

3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride (PubChem CID 171287621) has the molecular formula C17H25Cl2N3O and a molecular weight of 358.31 g/mol. Its IUPAC name is 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
PubChem CID171287621
Molecular FormulaC17H25Cl2N3O
Molecular Weight358.31 g/mol
Exact Mass357.14
IUPAC Name3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cccc([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C17H23N3O.2ClH/c18-13-14-2-1-3-16(12-14)17(15-4-10-21-11-5-15)20-8-6-19-7-9-20;;/h1-3,12,15,17,19H,4-11H2;2*1H/t17-;;/m1../s1
InChIKeyIJYBQGLFXQSDAR-ZEECNFPPSA-N
XLogP2.77
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile
CID 171272527
1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278228
1-[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171291306
1-[(R)-oxan-4-yl-(3-phenoxyphenyl)methyl]piperazine
CID 171286975
1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279633
4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171285146
1-[(S)-oxan-4-yl-(3-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171281190
1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171297107
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289486
1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
CID 171279538

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
The IUPAC name of 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride (CID 171287621) is 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1cccc([C@@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
The InChIKey is IJYBQGLFXQSDAR-ZEECNFPPSA-N. The full InChI is InChI=1S/C17H23N3O.2ClH/c18-13-14-2-1-3-16(12-14)17(15-4-10-21-11-5-15)20-8-6-19-7-9-20;;/h1-3,12,15,17,19H,4-11H2;2*1H/t17-;;/m1../s1.
What are the key properties of 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride?
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride has a molecular weight of 358.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171287621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).