2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

C25H34N4O — CID 31962165

IUPAC2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)(C)c1cc(CN2CCN(c3cc(C#N)ccn3)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H34N4O/c1-24(2,3)20-14-19(23(30)21(15-20)25(4,5)6)17-28-9-11-29(12-10-28)22-13-18(16-26)7-8-27-22/h7-8,13-15,30H,9-12,17H2,1-6H3
InChIKeyGYPRMHLUQKHHCO-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.58
Rot. Bonds3

About 2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 31962165) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID31962165
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)(C)c1cc(CN2CCN(c3cc(C#N)ccn3)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H34N4O/c1-24(2,3)20-14-19(23(30)21(15-20)25(4,5)6)17-28-9-11-29(12-10-28)22-13-18(16-26)7-8-27-22/h7-8,13-15,30H,9-12,17H2,1-6H3
InChIKeyGYPRMHLUQKHHCO-UHFFFAOYSA-N
XLogP4.58
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 31962165) is 2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is CC(C)(C)c1cc(CN2CCN(c3cc(C#N)ccn3)CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is GYPRMHLUQKHHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O/c1-24(2,3)20-14-19(23(30)21(15-20)25(4,5)6)17-28-9-11-29(12-10-28)22-13-18(16-26)7-8-27-22/h7-8,13-15,30H,9-12,17H2,1-6H3.
What are the key properties of 2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 406.57 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 31962165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).