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

C14H18N4O — CID 62309036

IUPAC4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
SMILESCc1ccc(C#N)c(NCC(=O)N2CCNCC2)c1
InChIInChI=1S/C14H18N4O/c1-11-2-3-12(9-15)13(8-11)17-10-14(19)18-6-4-16-5-7-18/h2-3,8,16-17H,4-7,10H2,1H3
InChIKeyGLRIACOPKTXDQI-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.71
Rot. Bonds3

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

4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile (PubChem CID 62309036) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
PubChem CID62309036
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
SMILESCc1ccc(C#N)c(NCC(=O)N2CCNCC2)c1
InChIInChI=1S/C14H18N4O/c1-11-2-3-12(9-15)13(8-11)17-10-14(19)18-6-4-16-5-7-18/h2-3,8,16-17H,4-7,10H2,1H3
InChIKeyGLRIACOPKTXDQI-UHFFFAOYSA-N
XLogP0.71
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 104719942
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
4-chloro-2-[(2-morpholin-4-yl-2-oxoethyl)amino]benzonitrile
CID 60723145
2-(2-hydroxyanilino)-1-piperazin-1-ylethanone
CID 82510539
2-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 28580921
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763
6-methyl-2-oxo-1-(3-oxo-3-piperazin-1-ylpropyl)pyridine-3-carbonitrile
CID 82147361
4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 114169420
2-(2-methoxyanilino)-1-piperazin-1-ylethanone;dihydrochloride
CID 119400813
5-methyl-2-(2-piperazin-1-ylethylamino)benzonitrile
CID 114017441
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The IUPAC name of 4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile (CID 62309036) is 4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The canonical SMILES for 4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile is Cc1ccc(C#N)c(NCC(=O)N2CCNCC2)c1.
What is the InChIKey of 4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The InChIKey is GLRIACOPKTXDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-11-2-3-12(9-15)13(8-11)17-10-14(19)18-6-4-16-5-7-18/h2-3,8,16-17H,4-7,10H2,1H3.
What are the key properties of 4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile is sourced from PubChem (CID 62309036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).