4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile

C15H17N3O3 — CID 63362385

IUPAC4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile
SMILESCC1(C)C(=O)NCCN1C(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H17N3O3/c1-15(2)14(20)17-7-8-18(15)13(19)10-21-12-5-3-11(9-16)4-6-12/h3-6H,7-8,10H2,1-2H3,(H,17,20)
InChIKeyBNSKCQZYCNRTCK-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.67
Rot. Bonds3

About 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile

4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile (PubChem CID 63362385) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile
PubChem CID63362385
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile
SMILESCC1(C)C(=O)NCCN1C(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H17N3O3/c1-15(2)14(20)17-7-8-18(15)13(19)10-21-12-5-3-11(9-16)4-6-12/h3-6H,7-8,10H2,1-2H3,(H,17,20)
InChIKeyBNSKCQZYCNRTCK-UHFFFAOYSA-N
XLogP0.67
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile (CID 63362385) is 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile is CC1(C)C(=O)NCCN1C(=O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is BNSKCQZYCNRTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2)14(20)17-7-8-18(15)13(19)10-21-12-5-3-11(9-16)4-6-12/h3-6H,7-8,10H2,1-2H3,(H,17,20).
What are the key properties of 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile?
4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 287.32 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 63362385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).