4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile

C29H31N5 — CID 68867463

About 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile

4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 68867463) has the molecular formula C29H31N5 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile
• PubChem CID: 68867463
• Molecular Formula: C29H31N5
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.26
• IUPAC Name: 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile
• SMILES: N#CCCCn1c(CN(CCc2ccccc2)C2CCCc3cccnc32)nc2ccccc21
• InChI: InChI=1S/C29H31N5/c30-18-6-7-20-34-26-15-5-4-14-25(26)32-28(34)22-33(21-17-23-10-2-1-3-11-23)27-16-8-12-24-13-9-19-31-29(24)27/h1-5,9-11,13-15,19,27H,6-8,12,16-17,20-22H2
• InChIKey: BXHZWTMJOSQRMZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 57.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile?

The IUPAC name of 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile (CID 68867463) is 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile.

What is the SMILES notation for 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile?

The canonical SMILES for 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile is N#CCCCn1c(CN(CCc2ccccc2)C2CCCc3cccnc32)nc2ccccc21.

What is the InChIKey of 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile?

The InChIKey is BXHZWTMJOSQRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5/c30-18-6-7-20-34-26-15-5-4-14-25(26)32-28(34)22-33(21-17-23-10-2-1-3-11-23)27-16-8-12-24-13-9-19-31-29(24)27/h1-5,9-11,13-15,19,27H,6-8,12,16-17,20-22H2.

What are the key properties of 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile?

4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 449.60 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 68867463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).