2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile

C15H19N3O2 — CID 84757655

IUPAC2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile
SMILESCC(=O)N1CCN(C(C#N)c2cc(C)ccc2O)CC1
InChIInChI=1S/C15H19N3O2/c1-11-3-4-15(20)13(9-11)14(10-16)18-7-5-17(6-8-18)12(2)19/h3-4,9,14,20H,5-8H2,1-2H3
InChIKeyJNDFIBOZMZADLJ-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.43
Rot. Bonds2

About 2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile

2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile (PubChem CID 84757655) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile
PubChem CID84757655
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile
SMILESCC(=O)N1CCN(C(C#N)c2cc(C)ccc2O)CC1
InChIInChI=1S/C15H19N3O2/c1-11-3-4-15(20)13(9-11)14(10-16)18-7-5-17(6-8-18)12(2)19/h3-4,9,14,20H,5-8H2,1-2H3
InChIKeyJNDFIBOZMZADLJ-UHFFFAOYSA-N
XLogP1.43
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 84757120
2-(2-hydroxy-5-methylphenyl)-2-morpholin-4-ylacetonitrile
CID 84757665
2-(4-acetylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetonitrile
CID 84757647
2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65420308
2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349514
2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350035
2-(4-acetylpiperazin-1-yl)-2-(2-chloro-5-methylphenyl)acetic acid
CID 86284847
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764
2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile
CID 110349765
2-(2,4-dimethylphenyl)-2-morpholin-4-ylacetonitrile
CID 43803033
2-(4-methylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetonitrile
CID 110349768
1-[4-[1-(2-hydroxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 82974185

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile (CID 84757655) is 2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile is CC(=O)N1CCN(C(C#N)c2cc(C)ccc2O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile?
The InChIKey is JNDFIBOZMZADLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-3-4-15(20)13(9-11)14(10-16)18-7-5-17(6-8-18)12(2)19/h3-4,9,14,20H,5-8H2,1-2H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile?
2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-2-(2-hydroxy-5-methylphenyl)acetonitrile is sourced from PubChem (CID 84757655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).