About 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea
1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea (PubChem CID 146424922) has the molecular formula C24H28ClN7O2
and a molecular weight of 481.99 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea.
Molecular Properties
| Compound Name | 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea |
|---|
| PubChem CID | 146424922 |
|---|
| Molecular Formula | C24H28ClN7O2 |
|---|
| Molecular Weight | 481.99 g/mol |
|---|
| Exact Mass | 481.20 |
|---|
| IUPAC Name | 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea |
|---|
| SMILES | Cn1cc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N2CCCC2c2ccccc2Cl)nn1 |
|---|
| InChI | InChI=1S/C24H28ClN7O2/c1-30-15-19(28-29-30)16-31(14-17-8-10-18(26)11-9-17)24(34)27-13-23(33)32-12-4-7-22(32)20-5-2-3-6-21(20)25/h2-3,5-6,8-11,15,22H,4,7,12-14,16,26H2,1H3,(H,27,34) |
|---|
| InChIKey | CQESFPCJASOUMU-UHFFFAOYSA-N |
|---|
| XLogP | 3.13 |
|---|
| TPSA | 109.38 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 481.99 |
| LogP ≤ 5 | 3.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Analyze 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea 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 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea (CID 146424922) is 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea is Cn1cc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N2CCCC2c2ccccc2Cl)nn1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea?
The InChIKey is CQESFPCJASOUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O2/c1-30-15-19(28-29-30)16-31(14-17-8-10-18(26)11-9-17)24(34)27-13-23(33)32-12-4-7-22(32)20-5-2-3-6-21(20)25/h2-3,5-6,8-11,15,22H,4,7,12-14,16,26H2,1H3,(H,27,34).
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea?
1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea has a molecular weight of 481.99 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea is sourced from PubChem (CID 146424922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).