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

C36H37N7O3 — CID 46910493

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 46910493) has the molecular formula C36H37N7O3 and a molecular weight of 615.74 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)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-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 46910493
• Molecular Formula: C36H37N7O3
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.30
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
• SMILES: CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C36H37N7O3/c1-5-8-33-38-34-23(2)19-27(36(44)37-18-17-24-13-16-31(45-3)32(20-24)46-4)21-30(34)43(33)22-25-11-14-26(15-12-25)28-9-6-7-10-29(28)35-39-41-42-40-35/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,37,44)(H,39,40,41,42)
• InChIKey: IEUPDMDPHSCKBD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-yl)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-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 46910493) is N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)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-yl)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-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is IEUPDMDPHSCKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O3/c1-5-8-33-38-34-23(2)19-27(36(44)37-18-17-24-13-16-31(45-3)32(20-24)46-4)21-30(34)43(33)22-25-11-14-26(15-12-25)28-9-6-7-10-29(28)35-39-41-42-40-35/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,37,44)(H,39,40,41,42).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 615.74 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 46910493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).