3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile

C22H35N3O — CID 3101523

IUPAC3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(CN2CCN(CCC#N)CC2)c1
InChIInChI=1S/C22H35N3O/c1-21(2,3)17-22(4,5)19-7-8-20(26)18(15-19)16-25-13-11-24(12-14-25)10-6-9-23/h7-8,15,26H,6,10-14,16-17H2,1-5H3
InChIKeyAZYJIWFZZBHADH-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.14
Rot. Bonds6

About 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile

3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 3101523) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID3101523
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(CN2CCN(CCC#N)CC2)c1
InChIInChI=1S/C22H35N3O/c1-21(2,3)17-22(4,5)19-7-8-20(26)18(15-19)16-25-13-11-24(12-14-25)10-6-9-23/h7-8,15,26H,6,10-14,16-17H2,1-5H3
InChIKeyAZYJIWFZZBHADH-UHFFFAOYSA-N
XLogP4.14
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 3101523) is 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile is CC(C)(C)CC(C)(C)c1ccc(O)c(CN2CCN(CCC#N)CC2)c1.
What is the InChIKey of 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is AZYJIWFZZBHADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-21(2,3)17-22(4,5)19-7-8-20(26)18(15-19)16-25-13-11-24(12-14-25)10-6-9-23/h7-8,15,26H,6,10-14,16-17H2,1-5H3.
What are the key properties of 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 357.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 3101523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).