About ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate
ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate (PubChem CID 5274472) has the molecular formula C31H25Cl3N4O2
and a molecular weight of 591.93 g/mol. Its IUPAC name is ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate |
|---|
| PubChem CID | 5274472 |
|---|
| Molecular Formula | C31H25Cl3N4O2 |
|---|
| Molecular Weight | 591.93 g/mol |
|---|
| Exact Mass | 590.10 |
|---|
| IUPAC Name | ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate |
|---|
| SMILES | CCOC(=O)c1ccc2c(c1)nc(-c1ccc(/C(N)=N/Cc3ccc(Cl)cc3)cc1)n2Cc1ccc(Cl)cc1Cl |
|---|
| InChI | InChI=1S/C31H25Cl3N4O2/c1-2-40-31(39)22-10-14-28-27(15-22)37-30(38(28)18-23-9-13-25(33)16-26(23)34)21-7-5-20(6-8-21)29(35)36-17-19-3-11-24(32)12-4-19/h3-16H,2,17-18H2,1H3,(H2,35,36) |
|---|
| InChIKey | IPRDEVSOLXBJGP-UHFFFAOYSA-N |
|---|
| XLogP | 7.79 |
|---|
| TPSA | 82.50 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 591.93 |
| LogP ≤ 5 | 7.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate (CID 5274472) is ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(/C(N)=N/Cc3ccc(Cl)cc3)cc1)n2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate?
The InChIKey is IPRDEVSOLXBJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl3N4O2/c1-2-40-31(39)22-10-14-28-27(15-22)37-30(38(28)18-23-9-13-25(33)16-26(23)34)21-7-5-20(6-8-21)29(35)36-17-19-3-11-24(32)12-4-19/h3-16H,2,17-18H2,1H3,(H2,35,36).
What are the key properties of ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate?
ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 591.93 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 5274472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).