About (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide
(E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide (PubChem CID 54582123) has the molecular formula C29H37ClN2O7
and a molecular weight of 561.08 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide |
|---|
| PubChem CID | 54582123 |
|---|
| Molecular Formula | C29H37ClN2O7 |
|---|
| Molecular Weight | 561.08 g/mol |
|---|
| Exact Mass | 560.23 |
|---|
| IUPAC Name | (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide |
|---|
| SMILES | CCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC.O=C(O)/C=C/C(=O)O |
|---|
| InChI | InChI=1S/C25H33ClN2O3.C4H4O4/c1-4-28(22-11-7-8-12-23(22)31-3)24(29)19(2)25(30)14-17-27(18-15-25)16-13-20-9-5-6-10-21(20)26;5-3(6)1-2-4(7)8/h5-12,19,30H,4,13-18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
|---|
| InChIKey | QQGWKMITMREPPL-WLHGVMLRSA-N |
|---|
| XLogP | 4.12 |
|---|
| TPSA | 127.61 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 561.08 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide 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 (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide?
The IUPAC name of (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide (CID 54582123) is (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide is CCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide?
The InChIKey is QQGWKMITMREPPL-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H33ClN2O3.C4H4O4/c1-4-28(22-11-7-8-12-23(22)31-3)24(29)19(2)25(30)14-17-27(18-15-25)16-13-20-9-5-6-10-21(20)26;5-3(6)1-2-4(7)8/h5-12,19,30H,4,13-18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide?
(E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide has a molecular weight of 561.08 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 54582123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).