3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile

C27H27N5 — CID 68871701

About 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile

3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile (PubChem CID 68871701) has the molecular formula C27H27N5 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile
• PubChem CID: 68871701
• Molecular Formula: C27H27N5
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.23
• IUPAC Name: 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile
• SMILES: N#CCCn1c(CN(Cc2ccccc2)C2CCCc3cccnc32)nc2ccccc21
• InChI: InChI=1S/C27H27N5/c28-16-8-18-32-24-14-5-4-13-23(24)30-26(32)20-31(19-21-9-2-1-3-10-21)25-15-6-11-22-12-7-17-29-27(22)25/h1-5,7,9-10,12-14,17,25H,6,8,11,15,18-20H2
• InChIKey: ZAJYDNMMACBEKP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 57.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile?

The IUPAC name of 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile (CID 68871701) is 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile.

What is the SMILES notation for 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile?

The canonical SMILES for 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile is N#CCCn1c(CN(Cc2ccccc2)C2CCCc3cccnc32)nc2ccccc21.

What is the InChIKey of 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile?

The InChIKey is ZAJYDNMMACBEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5/c28-16-8-18-32-24-14-5-4-13-23(24)30-26(32)20-31(19-21-9-2-1-3-10-21)25-15-6-11-22-12-7-17-29-27(22)25/h1-5,7,9-10,12-14,17,25H,6,8,11,15,18-20H2.

What are the key properties of 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile?

3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile has a molecular weight of 421.55 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 68871701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).