About N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (PubChem CID 162672631) has the molecular formula C31H51N3O3
and a molecular weight of 513.77 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide |
|---|
| PubChem CID | 162672631 |
|---|
| Molecular Formula | C31H51N3O3 |
|---|
| Molecular Weight | 513.77 g/mol |
|---|
| Exact Mass | 513.39 |
|---|
| IUPAC Name | N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide |
|---|
| SMILES | CCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(C)(C)O)c(C)c2)cn1CC |
|---|
| InChI | InChI=1S/C31H51N3O3/c1-9-31(10-2,25-15-16-28(24(6)21-25)37-20-17-30(7,8)36)26-22-27(34(13-5)23-26)29(35)32-18-14-19-33(11-3)12-4/h15-16,21-23,36H,9-14,17-20H2,1-8H3,(H,32,35) |
|---|
| InChIKey | BOKOTLFRJFWUQX-UHFFFAOYSA-N |
|---|
| XLogP | 5.92 |
|---|
| TPSA | 66.73 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 513.77 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-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 N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide (CID 162672631) is N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is CCN(CC)CCCNC(=O)c1cc(C(CC)(CC)c2ccc(OCCC(C)(C)O)c(C)c2)cn1CC.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
The InChIKey is BOKOTLFRJFWUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O3/c1-9-31(10-2,25-15-16-28(24(6)21-25)37-20-17-30(7,8)36)26-22-27(34(13-5)23-26)29(35)32-18-14-19-33(11-3)12-4/h15-16,21-23,36H,9-14,17-20H2,1-8H3,(H,32,35).
What are the key properties of N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide?
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide has a molecular weight of 513.77 g/mol, XLogP of 5.92, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162672631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).