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

C16H22N4O — CID 61018016

IUPAC4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N(C)CC(=O)N1CCNCC1
InChIInChI=1S/C16H22N4O/c1-13(15-5-3-14(11-17)4-6-15)19(2)12-16(21)20-9-7-18-8-10-20/h3-6,13,18H,7-10,12H2,1-2H3
InChIKeyBANIDEICJKFCPQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP0.98
Rot. Bonds4

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

4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile (PubChem CID 61018016) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
PubChem CID61018016
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N(C)CC(=O)N1CCNCC1
InChIInChI=1S/C16H22N4O/c1-13(15-5-3-14(11-17)4-6-15)19(2)12-16(21)20-9-7-18-8-10-20/h3-6,13,18H,7-10,12H2,1-2H3
InChIKeyBANIDEICJKFCPQ-UHFFFAOYSA-N
XLogP0.98
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylethanone
CID 61018802
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
2-[1-(4-ethylphenyl)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 61017886
2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone
CID 61310486
2-[methyl(propan-2-yl)amino]-1-piperazin-1-ylethanone
CID 24701593
2-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 61018397
3-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980467
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980681
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
4-(4-oxo-4-piperazin-1-ylbutyl)benzonitrile
CID 83927436
3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one
CID 120981095

Frequently Asked Questions

What is the IUPAC name of 4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile (CID 61018016) is 4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile is CC(c1ccc(C#N)cc1)N(C)CC(=O)N1CCNCC1.
What is the InChIKey of 4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile?
The InChIKey is BANIDEICJKFCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-13(15-5-3-14(11-17)4-6-15)19(2)12-16(21)20-9-7-18-8-10-20/h3-6,13,18H,7-10,12H2,1-2H3.
What are the key properties of 4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile?
4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile has a molecular weight of 286.38 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 61018016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).