[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride

C15H21Cl2N3O2 — CID 171306974

IUPAC[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
SMILESCC(=O)Oc1ccc([C@@H](CC#N)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C15H19N3O2.2ClH/c1-12(19)20-14-4-2-13(3-5-14)15(6-7-16)18-10-8-17-9-11-18;;/h2-5,15,17H,6,8-11H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyVUABMXHUMWETQT-QCUBGVIVSA-N
MW346.26 g/mol
LogP2.32
Rot. Bonds4

About [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride

[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride (PubChem CID 171306974) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
PubChem CID171306974
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Name[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
SMILESCC(=O)Oc1ccc([C@@H](CC#N)N2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C15H19N3O2.2ClH/c1-12(19)20-14-4-2-13(3-5-14)15(6-7-16)18-10-8-17-9-11-18;;/h2-5,15,17H,6,8-11H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyVUABMXHUMWETQT-QCUBGVIVSA-N
XLogP2.32
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171307017
(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305873
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171307016
[4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride
CID 171292898
N-[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl]acetamide
CID 171306857
[4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171280300
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307026
(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306560
(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 [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride (CID 171306974) is [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride is CC(=O)Oc1ccc([C@@H](CC#N)N2CCNCC2)cc1.Cl.Cl.
What is the InChIKey of [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
The InChIKey is VUABMXHUMWETQT-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H19N3O2.2ClH/c1-12(19)20-14-4-2-13(3-5-14)15(6-7-16)18-10-8-17-9-11-18;;/h2-5,15,17H,6,8-11H2,1H3;2*1H/t15-;;/m1../s1.
What are the key properties of [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride?
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride has a molecular weight of 346.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171306974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).