2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride

C18H27Cl2N5O — CID 2916737

IUPAC2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride
SMILESCl.Cl.N#CCN1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C18H25N5O.2ClH/c19-6-7-20-8-10-21(11-9-20)16-18(24)23-14-12-22(13-15-23)17-4-2-1-3-5-17;;/h1-5H,7-16H2;2*1H
InChIKeyXRHMHLNIQHAIGI-UHFFFAOYSA-N
MW400.35 g/mol
LogP1.32
Rot. Bonds4

About 2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride

2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride (PubChem CID 2916737) has the molecular formula C18H27Cl2N5O and a molecular weight of 400.35 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride
PubChem CID2916737
Molecular FormulaC18H27Cl2N5O
Molecular Weight400.35 g/mol
Exact Mass399.16
IUPAC Name2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride
SMILESCl.Cl.N#CCN1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C18H25N5O.2ClH/c19-6-7-20-8-10-21(11-9-20)16-18(24)23-14-12-22(13-15-23)17-4-2-1-3-5-17;;/h1-5H,7-16H2;2*1H
InChIKeyXRHMHLNIQHAIGI-UHFFFAOYSA-N
XLogP1.32
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
CID 719503
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
1-(4-phenylpiperazin-1-yl)-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154830256
2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 92633834
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
1-(2,6-dimethylmorpholin-4-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 78782485
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile
CID 94280400
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
CID 25336879
2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 166601787
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride?
The IUPAC name of 2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride (CID 2916737) is 2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride.
What is the SMILES notation for 2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride?
The canonical SMILES for 2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride is Cl.Cl.N#CCN1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride?
The InChIKey is XRHMHLNIQHAIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.2ClH/c19-6-7-20-8-10-21(11-9-20)16-18(24)23-14-12-22(13-15-23)17-4-2-1-3-5-17;;/h1-5H,7-16H2;2*1H.
What are the key properties of 2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride?
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride has a molecular weight of 400.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride is sourced from PubChem (CID 2916737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).