3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile

C24H21ClN4 — CID 55628284

IUPAC3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C24H21ClN4/c1-28(15-20-9-5-8-19(12-20)14-26)17-24-27-22-13-21(25)10-11-23(22)29(24)16-18-6-3-2-4-7-18/h2-13H,15-17H2,1H3
InChIKeyFVNNZKZAIZOLIU-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.24
Rot. Bonds6

About 3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile

3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile (PubChem CID 55628284) has the molecular formula C24H21ClN4 and a molecular weight of 400.91 g/mol. Its IUPAC name is 3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile
PubChem CID55628284
Molecular FormulaC24H21ClN4
Molecular Weight400.91 g/mol
Exact Mass400.15
IUPAC Name3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)Cc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C24H21ClN4/c1-28(15-20-9-5-8-19(12-20)14-26)17-24-27-22-13-21(25)10-11-23(22)29(24)16-18-6-3-2-4-7-18/h2-13H,15-17H2,1H3
InChIKeyFVNNZKZAIZOLIU-UHFFFAOYSA-N
XLogP5.24
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-[1-(difluoromethyl)imidazol-2-yl]-N-methylmethanamine
CID 78896420
3-[(2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39148040
N-[(1-benzyl-6-chlorobenzimidazol-2-yl)methyl]-N-methylbutan-1-amine
CID 134084278
3-[[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl-methylamino]methyl]benzonitrile
CID 86931108
2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 25348164
N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-methylbutan-1-amine
CID 134084372
3-[[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]methyl]benzonitrile
CID 79273521
3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 25347872
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696115
2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-(2-methylpropyl)amino]acetamide
CID 78877135
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
CID 62506230

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile (CID 55628284) is 3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)Cc1nc2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is FVNNZKZAIZOLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4/c1-28(15-20-9-5-8-19(12-20)14-26)17-24-27-22-13-21(25)10-11-23(22)29(24)16-18-6-3-2-4-7-18/h2-13H,15-17H2,1H3.
What are the key properties of 3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile?
3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 400.91 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 55628284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).