4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile

C22H26N4O — CID 56658664

IUPAC4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile
SMILESCC(C)(C)C(=O)N1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H26N4O/c1-22(2,3)21(27)26-13-11-25(12-14-26)20(19-5-4-10-24-16-19)18-8-6-17(15-23)7-9-18/h4-10,16,20H,11-14H2,1-3H3
InChIKeyUCODIGAGCMUVIQ-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.23
Rot. Bonds3

About 4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile

4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile (PubChem CID 56658664) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile
PubChem CID56658664
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile
SMILESCC(C)(C)C(=O)N1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H26N4O/c1-22(2,3)21(27)26-13-11-25(12-14-26)20(19-5-4-10-24-16-19)18-8-6-17(15-23)7-9-18/h4-10,16,20H,11-14H2,1-3H3
InChIKeyUCODIGAGCMUVIQ-UHFFFAOYSA-N
XLogP3.23
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

UR-12460
CID 9889404
1-(3-(N-(Methoxycarbonyl)amino)-3-phenylpropanoyl)-4-((2-methyl-3-pyridyl)cyanomethyl)piperazine
CID 3025824
6-(4-{[4-(Propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
CID 139532134
1-[4-(5,6-Dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidin-1-yl]-ethanone
CID 524022
2-Phenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 695027
(4-Benzylpiperazin-1-yl)(1-(pyridin-4-ylmethyl)piperidin-4-yl)methanone
CID 4432869
(E)-3-(4-(5-pentylpyridin-2-yl)phenyl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 5942248
N-(2-(1-benzylpiperidin-4-yl)ethyl)-N-(pyridin-4-yl)acetamide
CID 9974344
(4-Diphenylacetyl-piperazin-1-yl)-pyridin-3-yl-acetonitrile
CID 9978062
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-3-pyrrolidin-1-yl-propionyl)-piperazin-1-yl]-acetonitrile
CID 9979382
2-[4-(Cyano-pyridin-3-yl-methyl)-piperazin-1-yl]-N-(3,3-diphenyl-propyl)-acetamide; hydrate
CID 9981367
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-acetamide
CID 9982678

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile (CID 56658664) is 4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile is CC(C)(C)C(=O)N1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1.
What is the InChIKey of 4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile?
The InChIKey is UCODIGAGCMUVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-22(2,3)21(27)26-13-11-25(12-14-26)20(19-5-4-10-24-16-19)18-8-6-17(15-23)7-9-18/h4-10,16,20H,11-14H2,1-3H3.
What are the key properties of 4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile?
4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile has a molecular weight of 362.48 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile is sourced from PubChem (CID 56658664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).