5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile

C18H25N3O — CID 121300475

IUPAC5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
SMILESCC(C)(C)c1ccc(N2CCN(C3COC3)CC2)c(C#N)c1
InChIInChI=1S/C18H25N3O/c1-18(2,3)15-4-5-17(14(10-15)11-19)21-8-6-20(7-9-21)16-12-22-13-16/h4-5,10,16H,6-9,12-13H2,1-3H3
InChIKeyGHXMVMIPKMWOPE-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.38
Rot. Bonds2

About 5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile

5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile (PubChem CID 121300475) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
PubChem CID121300475
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
SMILESCC(C)(C)c1ccc(N2CCN(C3COC3)CC2)c(C#N)c1
InChIInChI=1S/C18H25N3O/c1-18(2,3)15-4-5-17(14(10-15)11-19)21-8-6-20(7-9-21)16-12-22-13-16/h4-5,10,16H,6-9,12-13H2,1-3H3
InChIKeyGHXMVMIPKMWOPE-UHFFFAOYSA-N
XLogP2.38
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Morpholinobenzonitrile
CID 394808
3-[4-(4-Morpholinyl)phenyl]-2-phenylacrylonitrile
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2-Morpholinobenzonitrile
CID 2737012
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4-Morpholino-3-(trifluoromethyl)benzonitrile
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CID 11106869
2-[(2-fluorophenyl)methyl]-N,4-dimethyl-N-(2-morpholin-4-ylethyl)aniline
CID 156846606
2-[(2,6-difluorophenyl)methyl]-N,4-dimethyl-N-(2-morpholin-4-ylethyl)aniline
CID 156846647
2-(1-Methyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(morpholin-4-yl)acetonitrile
CID 44116842
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4-Fluoro-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]benzonitrile
CID 41863311

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile (CID 121300475) is 5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile is CC(C)(C)c1ccc(N2CCN(C3COC3)CC2)c(C#N)c1.
What is the InChIKey of 5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
The InChIKey is GHXMVMIPKMWOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-18(2,3)15-4-5-17(14(10-15)11-19)21-8-6-20(7-9-21)16-12-22-13-16/h4-5,10,16H,6-9,12-13H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile has a molecular weight of 299.42 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 121300475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).