3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile

C15H19N3O — CID 64537353

IUPAC3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
SMILESCC1(C)C(=O)NCCN1CC(C#N)c1ccccc1
InChIInChI=1S/C15H19N3O/c1-15(2)14(19)17-8-9-18(15)11-13(10-16)12-6-4-3-5-7-12/h3-7,13H,8-9,11H2,1-2H3,(H,17,19)
InChIKeyYAFPNCQGALPBES-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.50
Rot. Bonds3

About 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile

3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile (PubChem CID 64537353) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
PubChem CID64537353
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
SMILESCC1(C)C(=O)NCCN1CC(C#N)c1ccccc1
InChIInChI=1S/C15H19N3O/c1-15(2)14(19)17-8-9-18(15)11-13(10-16)12-6-4-3-5-7-12/h3-7,13H,8-9,11H2,1-2H3,(H,17,19)
InChIKeyYAFPNCQGALPBES-UHFFFAOYSA-N
XLogP1.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile (CID 64537353) is 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile is CC1(C)C(=O)NCCN1CC(C#N)c1ccccc1.
What is the InChIKey of 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile?
The InChIKey is YAFPNCQGALPBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-15(2)14(19)17-8-9-18(15)11-13(10-16)12-6-4-3-5-7-12/h3-7,13H,8-9,11H2,1-2H3,(H,17,19).
What are the key properties of 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile?
3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile has a molecular weight of 257.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 64537353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).