2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile

C20H18Cl2N4 — CID 45268950

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile
SMILESCC(c1nccn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4/c1-14(20-24-9-10-25(20)2)26(13-16-5-3-4-6-18(16)21)17-8-7-15(12-23)19(22)11-17/h3-11,14H,13H2,1-2H3
InChIKeyXHUDHUJYLCGFAN-UHFFFAOYSA-N
MW385.30 g/mol
LogP5.37
Rot. Bonds5

About 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile (PubChem CID 45268950) has the molecular formula C20H18Cl2N4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile
PubChem CID45268950
Molecular FormulaC20H18Cl2N4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile
SMILESCC(c1nccn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4/c1-14(20-24-9-10-25(20)2)26(13-16-5-3-4-6-18(16)21)17-8-7-15(12-23)19(22)11-17/h3-11,14H,13H2,1-2H3
InChIKeyXHUDHUJYLCGFAN-UHFFFAOYSA-N
XLogP5.37
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)amino)-2-chlorobenzonitrile
CID 44251621
4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 45268083
4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)propyl)amino)-2-chlorobenzonitrile
CID 45273230
2-chloro-6-(1H-imidazol-1-yl)benzonitrile
CID 2726190
4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)ethyl)amino)-2-chlorobenzonitrile
CID 44186997
4-((2-chlorobenzyl)(1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 44186998
1-[Bis-(2-chloro-phenyl)-methyl]-1H-imidazole
CID 44356554
4-{5-[4-(3-Chloro-phenyl)-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 44367183
2-chloro-4-(isobutyl(3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)butyl)amino)benzonitrile
CID 45270638
4-((2-chlorobenzyl)(3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)butyl)amino)-2-chlorobenzonitrile
CID 45271461
2-chloro-4-((cyclohexylmethyl)(1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)amino)benzonitrile
CID 45271462
4-((2-chlorobenzyl)(2-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)propyl)amino)-2-chlorobenzonitrile
CID 45272356

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile (CID 45268950) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile is CC(c1nccn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile?
The InChIKey is XHUDHUJYLCGFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4/c1-14(20-24-9-10-25(20)2)26(13-16-5-3-4-6-18(16)21)17-8-7-15(12-23)19(22)11-17/h3-11,14H,13H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile has a molecular weight of 385.30 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(1-methylimidazol-2-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 45268950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).