2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile

C16H21N5 — CID 3655440

IUPAC2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCN1CCNCC1
InChIInChI=1S/C16H21N5/c1-13-9-15(16(11-17)12-18)10-14(2)21(13)8-7-20-5-3-19-4-6-20/h9-10,19H,3-8H2,1-2H3
InChIKeyFKMCEGTXGXEIQP-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.36
Rot. Bonds3

About 2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile

2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile (PubChem CID 3655440) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile
PubChem CID3655440
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCN1CCNCC1
InChIInChI=1S/C16H21N5/c1-13-9-15(16(11-17)12-18)10-14(2)21(13)8-7-20-5-3-19-4-6-20/h9-10,19H,3-8H2,1-2H3
InChIKeyFKMCEGTXGXEIQP-UHFFFAOYSA-N
XLogP1.36
TPSA66.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile (CID 3655440) is 2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)N1CCN1CCNCC1.
What is the InChIKey of 2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile?
The InChIKey is FKMCEGTXGXEIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-13-9-15(16(11-17)12-18)10-14(2)21(13)8-7-20-5-3-19-4-6-20/h9-10,19H,3-8H2,1-2H3.
What are the key properties of 2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile?
2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile has a molecular weight of 283.38 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-1-(2-piperazin-1-ylethyl)-4-pyridinylidene]propanedinitrile is sourced from PubChem (CID 3655440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).