(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C16H25Cl2N3O2 — CID 171307015

IUPAC(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCCOc1cc([C@@H](CC#N)N2CCNCC2)ccc1OC.Cl.Cl
InChIInChI=1S/C16H23N3O2.2ClH/c1-3-21-16-12-13(4-5-15(16)20-2)14(6-7-17)19-10-8-18-9-11-19;;/h4-5,12,14,18H,3,6,8-11H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyICVWODQRWOZNKE-FMOMHUKBSA-N
MW362.30 g/mol
LogP2.80
Rot. Bonds6

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

(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171307015) has the molecular formula C16H25Cl2N3O2 and a molecular weight of 362.30 g/mol. Its IUPAC name is (3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171307015
Molecular FormulaC16H25Cl2N3O2
Molecular Weight362.30 g/mol
Exact Mass361.13
IUPAC Name(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCCOc1cc([C@@H](CC#N)N2CCNCC2)ccc1OC.Cl.Cl
InChIInChI=1S/C16H23N3O2.2ClH/c1-3-21-16-12-13(4-5-15(16)20-2)14(6-7-17)19-10-8-18-9-11-19;;/h4-5,12,14,18H,3,6,8-11H2,1-2H3;2*1H/t14-;;/m1../s1
InChIKeyICVWODQRWOZNKE-FMOMHUKBSA-N
XLogP2.80
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171307017
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171280922
(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305873
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171172220
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273417
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171307016
(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171307198
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304751
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171307015) is (3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is CCOc1cc([C@@H](CC#N)N2CCNCC2)ccc1OC.Cl.Cl.
What is the InChIKey of (3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is ICVWODQRWOZNKE-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H23N3O2.2ClH/c1-3-21-16-12-13(4-5-15(16)20-2)14(6-7-17)19-10-8-18-9-11-19;;/h4-5,12,14,18H,3,6,8-11H2,1-2H3;2*1H/t14-;;/m1../s1.
What are the key properties of (3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 362.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171307015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).