2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile

C13H21N5 — CID 84741870

IUPAC2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile
SMILESCc1nc(C)n(C)c1C(C#N)N1CCN(C)CC1
InChIInChI=1S/C13H21N5/c1-10-13(17(4)11(2)15-10)12(9-14)18-7-5-16(3)6-8-18/h12H,5-8H2,1-4H3
InChIKeyLVNKKFFUOCRYKW-UHFFFAOYSA-N
MW247.35 g/mol
LogP0.85
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile

2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile (PubChem CID 84741870) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile
PubChem CID84741870
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile
SMILESCc1nc(C)n(C)c1C(C#N)N1CCN(C)CC1
InChIInChI=1S/C13H21N5/c1-10-13(17(4)11(2)15-10)12(9-14)18-7-5-16(3)6-8-18/h12H,5-8H2,1-4H3
InChIKeyLVNKKFFUOCRYKW-UHFFFAOYSA-N
XLogP0.85
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile (CID 84741870) is 2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile is Cc1nc(C)n(C)c1C(C#N)N1CCN(C)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile?
The InChIKey is LVNKKFFUOCRYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-10-13(17(4)11(2)15-10)12(9-14)18-7-5-16(3)6-8-18/h12H,5-8H2,1-4H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile?
2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile has a molecular weight of 247.35 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-2-(2,3,5-trimethylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 84741870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).