2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

C21H24N4O — CID 58989779

IUPAC2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1
InChIInChI=1S/C21H24N4O/c1-21(2,3)18-8-4-6-16(14-18)20(26)25-12-10-24(11-13-25)19-17(15-22)7-5-9-23-19/h4-9,14H,10-13H2,1-3H3
InChIKeyWYFREAKMNWYRQM-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.21
Rot. Bonds2

About 2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 58989779) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID58989779
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1
InChIInChI=1S/C21H24N4O/c1-21(2,3)18-8-4-6-16(14-18)20(26)25-12-10-24(11-13-25)19-17(15-22)7-5-9-23-19/h4-9,14H,10-13H2,1-3H3
InChIKeyWYFREAKMNWYRQM-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

2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
N-[3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55455438
2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455428
N-(3-tert-butylphenyl)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]acetamide
CID 68875408
2-[4-[3-methyl-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55616156
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 70707308
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55461328
2-[4-(anthracene-9-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 11741241
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55455435
2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397171
2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55570571

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 58989779) is 2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is CC(C)(C)c1cccc(C(=O)N2CCN(c3ncccc3C#N)CC2)c1.
What is the InChIKey of 2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is WYFREAKMNWYRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-21(2,3)18-8-4-6-16(14-18)20(26)25-12-10-24(11-13-25)19-17(15-22)7-5-9-23-19/h4-9,14H,10-13H2,1-3H3.
What are the key properties of 2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(3-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 2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 58989779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).