2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile

C15H19FN4O — CID 107883048

IUPAC2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
SMILESCN(CC(=O)N1CCNCC1)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H19FN4O/c1-19(11-15(21)20-6-4-18-5-7-20)10-12-2-3-14(16)13(8-12)9-17/h2-3,8,18H,4-7,10-11H2,1H3
InChIKeySCAKPUDMTXQYEW-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.56
Rot. Bonds4

About 2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile

2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile (PubChem CID 107883048) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
PubChem CID107883048
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
SMILESCN(CC(=O)N1CCNCC1)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H19FN4O/c1-19(11-15(21)20-6-4-18-5-7-20)10-12-2-3-14(16)13(8-12)9-17/h2-3,8,18H,4-7,10-11H2,1H3
InChIKeySCAKPUDMTXQYEW-UHFFFAOYSA-N
XLogP0.56
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 63674652
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018400
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312
2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120835856
2-[methyl(thiophen-3-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 55025197
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62134144
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017528
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile (CID 107883048) is 2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile is CN(CC(=O)N1CCNCC1)Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
The InChIKey is SCAKPUDMTXQYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-19(11-15(21)20-6-4-18-5-7-20)10-12-2-3-14(16)13(8-12)9-17/h2-3,8,18H,4-7,10-11H2,1H3.
What are the key properties of 2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile?
2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile has a molecular weight of 290.34 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 107883048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).