About 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide
6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide (PubChem CID 46220395) has the molecular formula C29H36N8O4
and a molecular weight of 560.66 g/mol. Its IUPAC name is 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide |
|---|
| PubChem CID | 46220395 |
|---|
| Molecular Formula | C29H36N8O4 |
|---|
| Molecular Weight | 560.66 g/mol |
|---|
| Exact Mass | 560.29 |
|---|
| IUPAC Name | 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide |
|---|
| SMILES | CCN(CC)CC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc([N+](=O)[O-])c4)c(C(N)=O)cn3)cc2)CC1 |
|---|
| InChI | InChI=1S/C29H36N8O4/c1-3-34(4-2)20-28(38)36-14-12-35(13-15-36)23-10-8-22(9-11-23)33-27-17-26(25(19-32-27)29(30)39)31-18-21-6-5-7-24(16-21)37(40)41/h5-11,16-17,19H,3-4,12-15,18,20H2,1-2H3,(H2,30,39)(H2,31,32,33) |
|---|
| InChIKey | SURZTTAFPBOVKN-UHFFFAOYSA-N |
|---|
| XLogP | 3.43 |
|---|
| TPSA | 149.97 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 560.66 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide 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 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide (CID 46220395) is 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide is CCN(CC)CC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc([N+](=O)[O-])c4)c(C(N)=O)cn3)cc2)CC1.
What is the InChIKey of 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide?
The InChIKey is SURZTTAFPBOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-3-34(4-2)20-28(38)36-14-12-35(13-15-36)23-10-8-22(9-11-23)33-27-17-26(25(19-32-27)29(30)39)31-18-21-6-5-7-24(16-21)37(40)41/h5-11,16-17,19H,3-4,12-15,18,20H2,1-2H3,(H2,30,39)(H2,31,32,33).
What are the key properties of 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide?
6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 46220395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).