(3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C19H23Cl2N3O — CID 171305866

IUPAC(3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cccc(Oc2ccccc2)c1)N1CCNCC1
InChIInChI=1S/C19H21N3O.2ClH/c20-10-9-19(22-13-11-21-12-14-22)16-5-4-8-18(15-16)23-17-6-2-1-3-7-17;;/h1-8,15,19,21H,9,11-14H2;2*1H/t19-;;/m0../s1
InChIKeyGEVDYYQIXFHNLK-TXEPZDRESA-N
MW380.32 g/mol
LogP4.18
Rot. Bonds5

About (3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305866) has the molecular formula C19H23Cl2N3O and a molecular weight of 380.32 g/mol. Its IUPAC name is (3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305866
Molecular FormulaC19H23Cl2N3O
Molecular Weight380.32 g/mol
Exact Mass379.12
IUPAC Name(3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cccc(Oc2ccccc2)c1)N1CCNCC1
InChIInChI=1S/C19H21N3O.2ClH/c20-10-9-19(22-13-11-21-12-14-22)16-5-4-8-18(15-16)23-17-6-2-1-3-7-17;;/h1-8,15,19,21H,9,11-14H2;2*1H/t19-;;/m0../s1
InChIKeyGEVDYYQIXFHNLK-TXEPZDRESA-N
XLogP4.18
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306611
1-[(1S)-3-fluoro-1-(3-phenoxyphenyl)propyl]piperazine;hydrochloride
CID 171163278
(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307003
1-[(1R)-1-(3-phenoxyphenyl)pent-4-enyl]piperazine
CID 171286987
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307026
(3S)-3-(9H-fluoren-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306357
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine
CID 171305102
1-[(1R)-2-fluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182615
(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306560

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305866) is (3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1cccc(Oc2ccccc2)c1)N1CCNCC1.
What is the InChIKey of (3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is GEVDYYQIXFHNLK-TXEPZDRESA-N. The full InChI is InChI=1S/C19H21N3O.2ClH/c20-10-9-19(22-13-11-21-12-14-22)16-5-4-8-18(15-16)23-17-6-2-1-3-7-17;;/h1-8,15,19,21H,9,11-14H2;2*1H/t19-;;/m0../s1.
What are the key properties of (3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 380.32 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).