About 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide
2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide (PubChem CID 175578813) has the molecular formula C43H45N3O4
and a molecular weight of 667.85 g/mol. Its IUPAC name is 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide.
Molecular Properties
| Compound Name | 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide |
|---|
| PubChem CID | 175578813 |
|---|
| Molecular Formula | C43H45N3O4 |
|---|
| Molecular Weight | 667.85 g/mol |
|---|
| Exact Mass | 667.34 |
|---|
| IUPAC Name | 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide |
|---|
| SMILES | CC(C)c1ccc(OCc2ccccc2)c(C(=O)N(Cc2ccc(C(=O)NOCc3ccccc3)cc2)c2ccc(N3CCCCC3)cc2)c1 |
|---|
| InChI | InChI=1S/C43H45N3O4/c1-32(2)37-20-25-41(49-30-34-12-6-3-7-13-34)40(28-37)43(48)46(39-23-21-38(22-24-39)45-26-10-5-11-27-45)29-33-16-18-36(19-17-33)42(47)44-50-31-35-14-8-4-9-15-35/h3-4,6-9,12-25,28,32H,5,10-11,26-27,29-31H2,1-2H3,(H,44,47) |
|---|
| InChIKey | IRMQDWPJLRVRCR-UHFFFAOYSA-N |
|---|
| XLogP | 9.09 |
|---|
| TPSA | 71.11 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 667.85 |
| LogP ≤ 5 | 9.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide 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 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide?
The IUPAC name of 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide (CID 175578813) is 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide.
What is the SMILES notation for 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide?
The canonical SMILES for 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide is CC(C)c1ccc(OCc2ccccc2)c(C(=O)N(Cc2ccc(C(=O)NOCc3ccccc3)cc2)c2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide?
The InChIKey is IRMQDWPJLRVRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N3O4/c1-32(2)37-20-25-41(49-30-34-12-6-3-7-13-34)40(28-37)43(48)46(39-23-21-38(22-24-39)45-26-10-5-11-27-45)29-33-16-18-36(19-17-33)42(47)44-50-31-35-14-8-4-9-15-35/h3-4,6-9,12-25,28,32H,5,10-11,26-27,29-31H2,1-2H3,(H,44,47).
What are the key properties of 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide?
2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide has a molecular weight of 667.85 g/mol, XLogP of 9.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide is sourced from PubChem (CID 175578813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).