2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C33H33N5O — CID 19259137

About 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile

2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 19259137) has the molecular formula C33H33N5O and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 19259137
• Molecular Formula: C33H33N5O
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.27
• IUPAC Name: 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: Cc1ccc(OCCN2CCN(c3c(Cc4ccccc4)c(C)c(C#N)c4nc5ccccc5n34)CC2)cc1
• InChI: InChI=1S/C33H33N5O/c1-24-12-14-27(15-13-24)39-21-20-36-16-18-37(19-17-36)33-28(22-26-8-4-3-5-9-26)25(2)29(23-34)32-35-30-10-6-7-11-31(30)38(32)33/h3-15H,16-22H2,1-2H3
• InChIKey: BHQFFQMHFMTWTP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 56.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 19259137) is 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1ccc(OCCN2CCN(c3c(Cc4ccccc4)c(C)c(C#N)c4nc5ccccc5n34)CC2)cc1.

What is the InChIKey of 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is BHQFFQMHFMTWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O/c1-24-12-14-27(15-13-24)39-21-20-36-16-18-37(19-17-36)33-28(22-26-8-4-3-5-9-26)25(2)29(23-34)32-35-30-10-6-7-11-31(30)38(32)33/h3-15H,16-22H2,1-2H3.

What are the key properties of 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?

2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 515.66 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-methyl-1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 19259137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).