(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C15H23Cl2N3O2 — CID 171305828

IUPAC(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cc(OC)cc([C@H](CC#N)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C15H21N3O2.2ClH/c1-19-13-9-12(10-14(11-13)20-2)15(3-4-16)18-7-5-17-6-8-18;;/h9-11,15,17H,3,5-8H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyXEGLACJXFIVTRH-CKUXDGONSA-N
MW348.27 g/mol
LogP2.41
Rot. Bonds5

About (3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305828) has the molecular formula C15H23Cl2N3O2 and a molecular weight of 348.27 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305828
Molecular FormulaC15H23Cl2N3O2
Molecular Weight348.27 g/mol
Exact Mass347.12
IUPAC Name(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cc(OC)cc([C@H](CC#N)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C15H21N3O2.2ClH/c1-19-13-9-12(10-14(11-13)20-2)15(3-4-16)18-7-5-17-6-8-18;;/h9-11,15,17H,3,5-8H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyXEGLACJXFIVTRH-CKUXDGONSA-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
1-[(1S)-1-(3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171286292
(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306560
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
1-[(1S)-1-(3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171273682
(2S)-2-(3,5-dimethoxyphenyl)-2-piperazin-1-ylethanol
CID 93471010
1-[(1S)-1-(3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171178562
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305828) is (3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1cc(OC)cc([C@H](CC#N)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of (3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is XEGLACJXFIVTRH-CKUXDGONSA-N. The full InChI is InChI=1S/C15H21N3O2.2ClH/c1-19-13-9-12(10-14(11-13)20-2)15(3-4-16)18-7-5-17-6-8-18;;/h9-11,15,17H,3,5-8H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of (3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(3,5-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-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).