(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C15H23Cl2N3O2 — CID 171305890

IUPAC(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc([C@H](CC#N)N2CCNCC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C15H21N3O2.2ClH/c1-19-12-3-4-13(15(11-12)20-2)14(5-6-16)18-9-7-17-8-10-18;;/h3-4,11,14,17H,5,7-10H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyYVCZYCLTPGEROT-UTLKBRERSA-N
MW348.27 g/mol
LogP2.41
Rot. Bonds5

About (3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305890) has the molecular formula C15H23Cl2N3O2 and a molecular weight of 348.27 g/mol. Its IUPAC name is (3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305890
Molecular FormulaC15H23Cl2N3O2
Molecular Weight348.27 g/mol
Exact Mass347.12
IUPAC Name(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc([C@H](CC#N)N2CCNCC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C15H21N3O2.2ClH/c1-19-12-3-4-13(15(11-12)20-2)14(5-6-16)18-9-7-17-8-10-18;;/h3-4,11,14,17H,5,7-10H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyYVCZYCLTPGEROT-UTLKBRERSA-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-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306916
1-[(1R)-1-(2,4-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274756
(3S)-3-piperazin-1-yl-3-(2,4,6-trimethoxyphenyl)propanenitrile;dihydrochloride
CID 171305888
1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
CID 95493723
(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306932
1-[(1S)-1-(2,4-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308814
(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306560
1-[(1S)-1-(2,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163322
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305890) is (3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1ccc([C@H](CC#N)N2CCNCC2)c(OC)c1.Cl.Cl.
What is the InChIKey of (3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is YVCZYCLTPGEROT-UTLKBRERSA-N. The full InChI is InChI=1S/C15H21N3O2.2ClH/c1-19-12-3-4-13(15(11-12)20-2)14(5-6-16)18-9-7-17-8-10-18;;/h3-4,11,14,17H,5,7-10H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of (3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(2,4-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-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).