4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile

C15H19N3O3 — CID 64683066

IUPAC4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile
SMILESCN1CCN(CC(O)COc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C15H19N3O3/c1-17-6-7-18(10-15(17)20)9-13(19)11-21-14-4-2-12(8-16)3-5-14/h2-5,13,19H,6-7,9-11H2,1H3
InChIKeyCCLNDVXWDBIDJY-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.07
Rot. Bonds5

About 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile

4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile (PubChem CID 64683066) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile
PubChem CID64683066
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile
SMILESCN1CCN(CC(O)COc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C15H19N3O3/c1-17-6-7-18(10-15(17)20)9-13(19)11-21-14-4-2-12(8-16)3-5-14/h2-5,13,19H,6-7,9-11H2,1H3
InChIKeyCCLNDVXWDBIDJY-UHFFFAOYSA-N
XLogP0.07
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 43213542
4-[[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1-methylpiperazin-2-one
CID 72889018
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 17453704
4-[(2S)-2-hydroxybutyl]-1-methylpiperazin-2-one
CID 130841155
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile (CID 64683066) is 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile is CN1CCN(CC(O)COc2ccc(C#N)cc2)CC1=O.
What is the InChIKey of 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile?
The InChIKey is CCLNDVXWDBIDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-17-6-7-18(10-15(17)20)9-13(19)11-21-14-4-2-12(8-16)3-5-14/h2-5,13,19H,6-7,9-11H2,1H3.
What are the key properties of 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile?
4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile has a molecular weight of 289.34 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 64683066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).