4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile

C21H26N4 — CID 47052709

IUPAC4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
SMILESCN1CCN(Cc2ccc(CNCc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C21H26N4/c1-24-10-12-25(13-11-24)17-21-8-6-20(7-9-21)16-23-15-19-4-2-18(14-22)3-5-19/h2-9,23H,10-13,15-17H2,1H3
InChIKeyAVZDULPQDBETNO-UHFFFAOYSA-N
MW334.47 g/mol
LogP2.60
Rot. Bonds6

About 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile

4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile (PubChem CID 47052709) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
PubChem CID47052709
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
SMILESCN1CCN(Cc2ccc(CNCc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C21H26N4/c1-24-10-12-25(13-11-24)17-21-8-6-20(7-9-21)16-23-15-19-4-2-18(14-22)3-5-19/h2-9,23H,10-13,15-17H2,1H3
InChIKeyAVZDULPQDBETNO-UHFFFAOYSA-N
XLogP2.60
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
CID 94193660
2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 60962171
4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 131976859
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile
CID 94193713
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile
CID 133283250
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219
4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 51260467
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile (CID 47052709) is 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile is CN1CCN(Cc2ccc(CNCc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile?
The InChIKey is AVZDULPQDBETNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4/c1-24-10-12-25(13-11-24)17-21-8-6-20(7-9-21)16-23-15-19-4-2-18(14-22)3-5-19/h2-9,23H,10-13,15-17H2,1H3.
What are the key properties of 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile?
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile has a molecular weight of 334.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 47052709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).