6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

C21H24N4O — CID 110420683

IUPAC6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIInChI=1S/C21H24N4O/c1-21(2,3)18-7-5-17(6-8-18)20(26)25-12-10-24(11-13-25)19-9-4-16(14-22)15-23-19/h4-9,15H,10-13H2,1-3H3
InChIKeyQUIGPEFRXTXYQH-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.21
Rot. Bonds2

About 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 110420683) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID110420683
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIInChI=1S/C21H24N4O/c1-21(2,3)18-7-5-17(6-8-18)20(26)25-12-10-24(11-13-25)19-9-4-16(14-22)15-23-19/h4-9,15H,10-13H2,1-3H3
InChIKeyQUIGPEFRXTXYQH-UHFFFAOYSA-N
XLogP3.21
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971611
4-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 110645062
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 34010287
6-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 10025889
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
6-[4-(1-propan-2-ylpyrazole-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 136525323
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
6-[4-(4-methylsulfanylpyrimidine-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 154873773
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 110420683) is 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1.
What is the InChIKey of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is QUIGPEFRXTXYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-21(2,3)18-7-5-17(6-8-18)20(26)25-12-10-24(11-13-25)19-9-4-16(14-22)15-23-19/h4-9,15H,10-13H2,1-3H3.
What are the key properties of 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 110420683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).