4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile

C13H16N4O — CID 60895306

IUPAC4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCNCC2)cc1
InChIInChI=1S/C13H16N4O/c14-9-11-1-3-12(4-2-11)16-10-13(18)17-7-5-15-6-8-17/h1-4,15-16H,5-8,10H2
InChIKeyDDUZYSHMBOWVOI-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.40
Rot. Bonds3

About 4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile

4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile (PubChem CID 60895306) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
PubChem CID60895306
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCNCC2)cc1
InChIInChI=1S/C13H16N4O/c14-9-11-1-3-12(4-2-11)16-10-13(18)17-7-5-15-6-8-17/h1-4,15-16H,5-8,10H2
InChIKeyDDUZYSHMBOWVOI-UHFFFAOYSA-N
XLogP0.40
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The IUPAC name of 4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile (CID 60895306) is 4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile.
What is the SMILES notation for 4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The canonical SMILES for 4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile is N#Cc1ccc(NCC(=O)N2CCNCC2)cc1.
What is the InChIKey of 4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The InChIKey is DDUZYSHMBOWVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-9-11-1-3-12(4-2-11)16-10-13(18)17-7-5-15-6-8-17/h1-4,15-16H,5-8,10H2.
What are the key properties of 4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile has a molecular weight of 244.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile is sourced from PubChem (CID 60895306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).