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

C36H36N8O4 — CID 127029201

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

N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 127029201) has the molecular formula C36H36N8O4 and a molecular weight of 644.74 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 127029201
• Molecular Formula: C36H36N8O4
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.29
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
• SMILES: CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1
• InChI: InChI=1S/C36H36N8O4/c1-5-8-32-38-33-22(2)17-26(34(45)37-20-24-13-16-30(47-3)31(18-24)48-4)19-29(33)44(32)21-23-11-14-25(15-12-23)27-9-6-7-10-28(27)35(46)39-36-40-42-43-41-36/h6-7,9-19H,5,8,20-21H2,1-4H3,(H,37,45)(H2,39,40,41,42,43,46)
• InChIKey: IRSIXMZKWGJBDL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 148.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 127029201) is N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1.

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

The InChIKey is IRSIXMZKWGJBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O4/c1-5-8-32-38-33-22(2)17-26(34(45)37-20-24-13-16-30(47-3)31(18-24)48-4)19-29(33)44(32)21-23-11-14-25(15-12-23)27-9-6-7-10-28(27)35(46)39-36-40-42-43-41-36/h6-7,9-19H,5,8,20-21H2,1-4H3,(H,37,45)(H2,39,40,41,42,43,46).

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

N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 644.74 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 127029201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).