2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane

C12H23N3 — CID 178167002

IUPAC2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane
SMILESC=C(N1CCNCC1)C(C)(C)C#N.CC
InChIInChI=1S/C10H17N3.C2H6/c1-9(10(2,3)8-11)13-6-4-12-5-7-13;1-2/h12H,1,4-7H2,2-3H3;1-2H3
InChIKeyUMYRRGHTQIJLDG-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.98
Rot. Bonds2

About 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane

2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane (PubChem CID 178167002) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane.

Molecular Properties

Compound Name2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane
PubChem CID178167002
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane
SMILESC=C(N1CCNCC1)C(C)(C)C#N.CC
InChIInChI=1S/C10H17N3.C2H6/c1-9(10(2,3)8-11)13-6-4-12-5-7-13;1-2/h12H,1,4-7H2,2-3H3;1-2H3
InChIKeyUMYRRGHTQIJLDG-UHFFFAOYSA-N
XLogP1.98
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoro-1-piperazin-1-ylpropan-1-one
CID 116840399
1-methylpiperazine;oxalonitrile
CID 174499806
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
ethene;1-piperazin-1-ylethanone
CID 145071339
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid
CID 82820893
1-iodo-1-piperazin-1-ylethanol
CID 66895904
N-(cyanomethyl)piperazine-1-carboxamide
CID 108864637
2,2-dimethylpropyl piperazine-1-carboxylate
CID 68583868
2-piperazin-1-ylprop-2-enal
CID 173106377
butane;tert-butyl piperazine-1-carboxylate
CID 170170212

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane?
The IUPAC name of 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane (CID 178167002) is 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane.
What is the SMILES notation for 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane?
The canonical SMILES for 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane is C=C(N1CCNCC1)C(C)(C)C#N.CC.
What is the InChIKey of 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane?
The InChIKey is UMYRRGHTQIJLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3.C2H6/c1-9(10(2,3)8-11)13-6-4-12-5-7-13;1-2/h12H,1,4-7H2,2-3H3;1-2H3.
What are the key properties of 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane?
2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane has a molecular weight of 209.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-piperazin-1-ylbut-3-enenitrile;ethane is sourced from PubChem (CID 178167002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).