(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C15H23Cl2N3O — CID 171305873

IUPAC(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCCOc1ccc([C@H](CC#N)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C15H21N3O.2ClH/c1-2-19-14-5-3-13(4-6-14)15(7-8-16)18-11-9-17-10-12-18;;/h3-6,15,17H,2,7,9-12H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyCCXFLEZFWJESAI-CKUXDGONSA-N
MW332.28 g/mol
LogP2.79
Rot. Bonds5

About (3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305873) has the molecular formula C15H23Cl2N3O and a molecular weight of 332.28 g/mol. Its IUPAC name is (3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305873
Molecular FormulaC15H23Cl2N3O
Molecular Weight332.28 g/mol
Exact Mass331.12
IUPAC Name(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCCOc1ccc([C@H](CC#N)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C15H21N3O.2ClH/c1-2-19-14-5-3-13(4-6-14)15(7-8-16)18-11-9-17-10-12-18;;/h3-6,15,17H,2,7,9-12H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyCCXFLEZFWJESAI-CKUXDGONSA-N
XLogP2.79
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-ethoxyphenyl)propyl]piperazine
CID 3597592
(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307026
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171306974
(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307015
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
1-[(1R)-1-(4-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307483
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
1-[(1R)-1-(4-ethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171287082
(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306560
(3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306740
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305873) is (3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is CCOc1ccc([C@H](CC#N)N2CCNCC2)cc1.Cl.Cl.
What is the InChIKey of (3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is CCXFLEZFWJESAI-CKUXDGONSA-N. The full InChI is InChI=1S/C15H21N3O.2ClH/c1-2-19-14-5-3-13(4-6-14)15(7-8-16)18-11-9-17-10-12-18;;/h3-6,15,17H,2,7,9-12H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of (3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 332.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).