[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C22H25N3O2 — CID 77092953

IUPAC[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C22H25N3O2/c1-22(2,27)11-10-18-6-8-19(9-7-18)21(26)25-15-13-24(14-16-25)17-20-5-3-4-12-23-20/h3-9,12,27H,13-17H2,1-2H3
InChIKeyIYEAZYMIZRRBHK-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.16
Rot. Bonds3

About [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 77092953) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID77092953
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C22H25N3O2/c1-22(2,27)11-10-18-6-8-19(9-7-18)21(26)25-15-13-24(14-16-25)17-20-5-3-4-12-23-20/h3-9,12,27H,13-17H2,1-2H3
InChIKeyIYEAZYMIZRRBHK-UHFFFAOYSA-N
XLogP2.16
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
[4-(difluoromethylsulfonyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 34477179
(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 6982704
[4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 77098299
[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 43048457
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
2-fluoro-N-[2-methyl-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 39290700

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 77092953) is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is CC(C)(O)C#Cc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is IYEAZYMIZRRBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-22(2,27)11-10-18-6-8-19(9-7-18)21(26)25-15-13-24(14-16-25)17-20-5-3-4-12-23-20/h3-9,12,27H,13-17H2,1-2H3.
What are the key properties of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 363.46 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 77092953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).