4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile

C18H28N4 — CID 94193713

IUPAC4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile
SMILESCC(C)[C@H](CNCc1ccc(C#N)cc1)N1CCN(C)CC1
InChIInChI=1S/C18H28N4/c1-15(2)18(22-10-8-21(3)9-11-22)14-20-13-17-6-4-16(12-19)5-7-17/h4-7,15,18,20H,8-11,13-14H2,1-3H3/t18-/m0/s1
InChIKeyGDAJTTFFXKKVCU-SFHVURJKSA-N
MW300.45 g/mol
LogP1.92
Rot. Bonds6

About 4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile

4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile (PubChem CID 94193713) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile
PubChem CID94193713
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile
SMILESCC(C)[C@H](CNCc1ccc(C#N)cc1)N1CCN(C)CC1
InChIInChI=1S/C18H28N4/c1-15(2)18(22-10-8-21(3)9-11-22)14-20-13-17-6-4-16(12-19)5-7-17/h4-7,15,18,20H,8-11,13-14H2,1-3H3/t18-/m0/s1
InChIKeyGDAJTTFFXKKVCU-SFHVURJKSA-N
XLogP1.92
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 60760102
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
CID 47052709
4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 60957478
3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 115652029
4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile
CID 95582639
3-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 62350137
N,N-dimethyl-4-[[2-(4-methylpiperazin-1-yl)propylamino]methyl]aniline
CID 18804074
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065
3-methyl-N-[(1-propylpyrrol-3-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 66399253
4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
CID 65070687
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea
CID 55793464

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile (CID 94193713) is 4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile is CC(C)[C@H](CNCc1ccc(C#N)cc1)N1CCN(C)CC1.
What is the InChIKey of 4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile?
The InChIKey is GDAJTTFFXKKVCU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28N4/c1-15(2)18(22-10-8-21(3)9-11-22)14-20-13-17-6-4-16(12-19)5-7-17/h4-7,15,18,20H,8-11,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile?
4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile has a molecular weight of 300.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile is sourced from PubChem (CID 94193713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).