N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide

C55H52N8O3 — CID 141231232

About N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide

N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide (PubChem CID 141231232) has the molecular formula C55H52N8O3 and a molecular weight of 873.07 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide
• PubChem CID: 141231232
• Molecular Formula: C55H52N8O3
• Molecular Weight: 873.07 g/mol
• Exact Mass: 872.42
• IUPAC Name: N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide
• SMILES: CCCc1nc2c(C)cc(C(=O)NNCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C55H52N8O3/c1-5-17-51-57-52-38(2)34-42(54(64)59-56-33-32-39-28-31-49(65-3)50(35-39)66-4)36-48(52)62(51)37-40-26-29-41(30-27-40)46-24-15-16-25-47(46)53-58-60-61-63(53)55(43-18-9-6-10-19-43,44-20-11-7-12-21-44)45-22-13-8-14-23-45/h6-16,18-31,34-36,56H,5,17,32-33,37H2,1-4H3,(H,59,64)
• InChIKey: VDGHPOXPDBMCLZ-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.07
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide?

The IUPAC name of N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide (CID 141231232) is N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide.

What is the SMILES notation for N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide?

The canonical SMILES for N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide is CCCc1nc2c(C)cc(C(=O)NNCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide?

The InChIKey is VDGHPOXPDBMCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N8O3/c1-5-17-51-57-52-38(2)34-42(54(64)59-56-33-32-39-28-31-49(65-3)50(35-39)66-4)36-48(52)62(51)37-40-26-29-41(30-27-40)46-24-15-16-25-47(46)53-58-60-61-63(53)55(43-18-9-6-10-19-43,44-20-11-7-12-21-44)45-22-13-8-14-23-45/h6-16,18-31,34-36,56H,5,17,32-33,37H2,1-4H3,(H,59,64).

What are the key properties of N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide?

N'-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide has a molecular weight of 873.07 g/mol, XLogP of 10.00, 17 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbohydrazide is sourced from PubChem (CID 141231232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).