3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile

C14H17N3O — CID 64537557

IUPAC3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
SMILESCC1C(=O)NCCN1CC(C#N)c1ccccc1
InChIInChI=1S/C14H17N3O/c1-11-14(18)16-7-8-17(11)10-13(9-15)12-5-3-2-4-6-12/h2-6,11,13H,7-8,10H2,1H3,(H,16,18)
InChIKeyJBEICRCXSPJEAD-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.11
Rot. Bonds3

About 3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile

3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile (PubChem CID 64537557) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
PubChem CID64537557
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
SMILESCC1C(=O)NCCN1CC(C#N)c1ccccc1
InChIInChI=1S/C14H17N3O/c1-11-14(18)16-7-8-17(11)10-13(9-15)12-5-3-2-4-6-12/h2-6,11,13H,7-8,10H2,1H3,(H,16,18)
InChIKeyJBEICRCXSPJEAD-UHFFFAOYSA-N
XLogP1.11
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile (CID 64537557) is 3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile is CC1C(=O)NCCN1CC(C#N)c1ccccc1.
What is the InChIKey of 3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile?
The InChIKey is JBEICRCXSPJEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-11-14(18)16-7-8-17(11)10-13(9-15)12-5-3-2-4-6-12/h2-6,11,13H,7-8,10H2,1H3,(H,16,18).
What are the key properties of 3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile?
3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile has a molecular weight of 243.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 64537557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).