N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide

C33H29N7O4 — CID 162677037

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (PubChem CID 162677037) has the molecular formula C33H29N7O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
• PubChem CID: 162677037
• Molecular Formula: C33H29N7O4
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.23
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
• SMILES: CCOc1nc2cccc(C(=O)NCCc3ccc4c(c3)OCO4)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H29N7O4/c1-2-42-33-35-27-9-5-8-26(32(41)34-17-16-21-12-15-28-29(18-21)44-20-43-28)30(27)40(33)19-22-10-13-23(14-11-22)24-6-3-4-7-25(24)31-36-38-39-37-31/h3-15,18H,2,16-17,19-20H2,1H3,(H,34,41)(H,36,37,38,39)
• InChIKey: ORXHWEANNIVLGT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 129.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (CID 162677037) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is CCOc1nc2cccc(C(=O)NCCc3ccc4c(c3)OCO4)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

The InChIKey is ORXHWEANNIVLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O4/c1-2-42-33-35-27-9-5-8-26(32(41)34-17-16-21-12-15-28-29(18-21)44-20-43-28)30(27)40(33)19-22-10-13-23(14-11-22)24-6-3-4-7-25(24)31-36-38-39-37-31/h3-15,18H,2,16-17,19-20H2,1H3,(H,34,41)(H,36,37,38,39).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide has a molecular weight of 587.64 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 162677037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).