3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile

C18H28N4 — CID 119122330

IUPAC3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
SMILESCCN1CCN(CC(C)CNCc2cccc(C#N)c2)CC1
InChIInChI=1S/C18H28N4/c1-3-21-7-9-22(10-8-21)15-16(2)13-20-14-18-6-4-5-17(11-18)12-19/h4-6,11,16,20H,3,7-10,13-15H2,1-2H3
InChIKeyXBYJXWWDOLZAGX-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.92
Rot. Bonds7

About 3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile

3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile (PubChem CID 119122330) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
PubChem CID119122330
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
SMILESCCN1CCN(CC(C)CNCc2cccc(C#N)c2)CC1
InChIInChI=1S/C18H28N4/c1-3-21-7-9-22(10-8-21)15-16(2)13-20-14-18-6-4-5-17(11-18)12-19/h4-6,11,16,20H,3,7-10,13-15H2,1-2H3
InChIKeyXBYJXWWDOLZAGX-UHFFFAOYSA-N
XLogP1.92
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 60957478
1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
CID 96520093
3-[[[2-methyl-3-(2-methylimidazol-1-yl)propyl]amino]methyl]benzonitrile
CID 119122446
3-[[(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzonitrile
CID 60695641
2-methyl-N-[(3-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54893417
N-[(3-methoxyphenyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 60956731
N-[[3-(difluoromethyl)phenyl]methyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 115526373
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877337
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]benzonitrile
CID 103743400
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile
CID 119110667

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile (CID 119122330) is 3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile is CCN1CCN(CC(C)CNCc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile?
The InChIKey is XBYJXWWDOLZAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-3-21-7-9-22(10-8-21)15-16(2)13-20-14-18-6-4-5-17(11-18)12-19/h4-6,11,16,20H,3,7-10,13-15H2,1-2H3.
What are the key properties of 3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile?
3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile has a molecular weight of 300.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile is sourced from PubChem (CID 119122330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).