2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

C35H38N8O — CID 54388444

About 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (PubChem CID 54388444) has the molecular formula C35H38N8O and a molecular weight of 586.74 g/mol. Its IUPAC name is 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
• PubChem CID: 54388444
• Molecular Formula: C35H38N8O
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.32
• IUPAC Name: 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
• SMILES: CCCCc1nc2c(C)ccc(OCCn3cnc4c3CCCC4)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H38N8O/c1-3-4-13-32-37-33-24(2)14-19-31(44-21-20-42-23-36-29-11-7-8-12-30(29)42)34(33)43(32)22-25-15-17-26(18-16-25)27-9-5-6-10-28(27)35-38-40-41-39-35/h5-6,9-10,14-19,23H,3-4,7-8,11-13,20-22H2,1-2H3,(H,38,39,40,41)
• InChIKey: VEXMPOABCSRDRC-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

The IUPAC name of 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (CID 54388444) is 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.

What is the SMILES notation for 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

The canonical SMILES for 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is CCCCc1nc2c(C)ccc(OCCn3cnc4c3CCCC4)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

The InChIKey is VEXMPOABCSRDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O/c1-3-4-13-32-37-33-24(2)14-19-31(44-21-20-42-23-36-29-11-7-8-12-30(29)42)34(33)43(32)22-25-15-17-26(18-16-25)27-9-5-6-10-28(27)35-38-40-41-39-35/h5-6,9-10,14-19,23H,3-4,7-8,11-13,20-22H2,1-2H3,(H,38,39,40,41).

What are the key properties of 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole has a molecular weight of 586.74 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 54388444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).