(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C15H23Cl2N3O2 — CID 171305894

IUPAC(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cccc(OC)c1[C@H](CC#N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21N3O2.2ClH/c1-19-13-4-3-5-14(20-2)15(13)12(6-7-16)18-10-8-17-9-11-18;;/h3-5,12,17H,6,8-11H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyMGXZDJWEVIIQPP-LTCKWSDVSA-N
MW348.27 g/mol
LogP2.41
Rot. Bonds5

About (3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305894) has the molecular formula C15H23Cl2N3O2 and a molecular weight of 348.27 g/mol. Its IUPAC name is (3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305894
Molecular FormulaC15H23Cl2N3O2
Molecular Weight348.27 g/mol
Exact Mass347.12
IUPAC Name(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cccc(OC)c1[C@H](CC#N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21N3O2.2ClH/c1-19-13-4-3-5-14(20-2)15(13)12(6-7-16)18-10-8-17-9-11-18;;/h3-5,12,17H,6,8-11H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyMGXZDJWEVIIQPP-LTCKWSDVSA-N
XLogP2.41
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride
CID 171305888
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027
1-[(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287474
1-[(1R)-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171168839
1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302479
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189484
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306811
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305894) is (3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1cccc(OC)c1[C@H](CC#N)N1CCNCC1.Cl.Cl.
What is the InChIKey of (3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is MGXZDJWEVIIQPP-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H21N3O2.2ClH/c1-19-13-4-3-5-14(20-2)15(13)12(6-7-16)18-10-8-17-9-11-18;;/h3-5,12,17H,6,8-11H2,1-2H3;2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 348.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).