2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

C35H39N9 — CID 19964877

About 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (PubChem CID 19964877) has the molecular formula C35H39N9 and a molecular weight of 585.76 g/mol. Its IUPAC name is 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
• PubChem CID: 19964877
• Molecular Formula: C35H39N9
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.33
• IUPAC Name: 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
• SMILES: CCc1nc2c(C)cc(-c3cn(CCCN4CCCCC4)cn3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H39N9/c1-3-33-37-34-25(2)20-28(31-23-43(24-36-31)19-9-18-42-16-7-4-8-17-42)21-32(34)44(33)22-26-12-14-27(15-13-26)29-10-5-6-11-30(29)35-38-40-41-39-35/h5-6,10-15,20-21,23-24H,3-4,7-9,16-19,22H2,1-2H3,(H,38,39,40,41)
• InChIKey: UQBDOLPSBXOKSH-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 93.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

The IUPAC name of 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (CID 19964877) is 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.

What is the SMILES notation for 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

The canonical SMILES for 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is CCc1nc2c(C)cc(-c3cn(CCCN4CCCCC4)cn3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

The InChIKey is UQBDOLPSBXOKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9/c1-3-33-37-34-25(2)20-28(31-23-43(24-36-31)19-9-18-42-16-7-4-8-17-42)21-32(34)44(33)22-26-12-14-27(15-13-26)29-10-5-6-11-30(29)35-38-40-41-39-35/h5-6,10-15,20-21,23-24H,3-4,7-9,16-19,22H2,1-2H3,(H,38,39,40,41).

What are the key properties of 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?

2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole has a molecular weight of 585.76 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 19964877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).