N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

C37H38N8O4 — CID 127026337

About N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 127026337) has the molecular formula C37H38N8O4 and a molecular weight of 658.76 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 127026337
• Molecular Formula: C37H38N8O4
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.30
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
• SMILES: CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1
• InChI: InChI=1S/C37H38N8O4/c1-5-8-33-39-34-23(2)19-27(35(46)38-18-17-24-13-16-31(48-3)32(20-24)49-4)21-30(34)45(33)22-25-11-14-26(15-12-25)28-9-6-7-10-29(28)36(47)40-37-41-43-44-42-37/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,38,46)(H2,40,41,42,43,44,47)
• InChIKey: LBCVYJXWEBCACR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 148.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 127026337) is N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?

The InChIKey is LBCVYJXWEBCACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N8O4/c1-5-8-33-39-34-23(2)19-27(35(46)38-18-17-24-13-16-31(48-3)32(20-24)49-4)21-30(34)45(33)22-25-11-14-26(15-12-25)28-9-6-7-10-29(28)36(47)40-37-41-43-44-42-37/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,38,46)(H2,40,41,42,43,44,47).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 658.76 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 127026337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).