3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile

C17H23N3O — CID 145226215

IUPAC3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)CC#N)CC2)cc1
InChIInChI=1S/C17H23N3O/c1-17(2,3)14-4-6-15(7-5-14)19-10-12-20(13-11-19)16(21)8-9-18/h4-7H,8,10-13H2,1-3H3
InChIKeyHCWJRKQTEURLCX-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.55
Rot. Bonds2

About 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 145226215) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile
PubChem CID145226215
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESCC(C)(C)c1ccc(N2CCN(C(=O)CC#N)CC2)cc1
InChIInChI=1S/C17H23N3O/c1-17(2,3)14-4-6-15(7-5-14)19-10-12-20(13-11-19)16(21)8-9-18/h4-7H,8,10-13H2,1-3H3
InChIKeyHCWJRKQTEURLCX-UHFFFAOYSA-N
XLogP2.55
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
4-(4-tert-butylphenyl)piperazine-1-carboxamide;ethane
CID 155748028
4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
CID 55715854
4-(4-tert-butylphenyl)-N-(2-cyanophenyl)piperazine-1-carboxamide
CID 113112681
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113076572
4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide
CID 108563235
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
4-(4-tert-butylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 113076586
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile
CID 82121619

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile (CID 145226215) is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile is CC(C)(C)c1ccc(N2CCN(C(=O)CC#N)CC2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is HCWJRKQTEURLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17(2,3)14-4-6-15(7-5-14)19-10-12-20(13-11-19)16(21)8-9-18/h4-7H,8,10-13H2,1-3H3.
What are the key properties of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile?
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 285.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 145226215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).