(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C20H25Cl2N3O — CID 171307026

IUPAC(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1ccc(OCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C20H23N3O.2ClH/c21-11-10-20(23-14-12-22-13-15-23)18-6-8-19(9-7-18)24-16-17-4-2-1-3-5-17;;/h1-9,20,22H,10,12-16H2;2*1H/t20-;;/m1../s1
InChIKeyPSZLDDBIDBPJRB-FAVHNTAZSA-N
MW394.35 g/mol
LogP3.97
Rot. Bonds6

About (3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171307026) has the molecular formula C20H25Cl2N3O and a molecular weight of 394.35 g/mol. Its IUPAC name is (3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171307026
Molecular FormulaC20H25Cl2N3O
Molecular Weight394.35 g/mol
Exact Mass393.14
IUPAC Name(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1ccc(OCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C20H23N3O.2ClH/c21-11-10-20(23-14-12-22-13-15-23)18-6-8-19(9-7-18)24-16-17-4-2-1-3-5-17;;/h1-9,20,22H,10,12-16H2;2*1H/t20-;;/m1../s1
InChIKeyPSZLDDBIDBPJRB-FAVHNTAZSA-N
XLogP3.97
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183535
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105
(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305873
(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306383
1-[(1S)-2-cyclopropyl-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171281131
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305909
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171305908
1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171293730
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305866
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171306974

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171307026) is (3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@H](c1ccc(OCc2ccccc2)cc1)N1CCNCC1.
What is the InChIKey of (3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is PSZLDDBIDBPJRB-FAVHNTAZSA-N. The full InChI is InChI=1S/C20H23N3O.2ClH/c21-11-10-20(23-14-12-22-13-15-23)18-6-8-19(9-7-18)24-16-17-4-2-1-3-5-17;;/h1-9,20,22H,10,12-16H2;2*1H/t20-;;/m1../s1.
What are the key properties of (3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 394.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171307026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).