About 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea
1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea (PubChem CID 146439824) has the molecular formula C24H28BrN7O2
and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea.
Molecular Properties
| Compound Name | 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea |
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| PubChem CID | 146439824 |
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| Molecular Formula | C24H28BrN7O2 |
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| Molecular Weight | 526.44 g/mol |
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| Exact Mass | 525.15 |
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| IUPAC Name | 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea |
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| SMILES | Cn1cc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N2CCCC2c2ccccc2Br)nn1 |
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| InChI | InChI=1S/C24H28BrN7O2/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) |
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| InChIKey | LIARWHUSUCJLDH-UHFFFAOYSA-N |
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| XLogP | 3.24 |
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| TPSA | 109.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.44 |
| LogP ≤ 5 | 3.24 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea (CID 146439824) is 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)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-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea is Cn1cc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N2CCCC2c2ccccc2Br)nn1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea?
The InChIKey is LIARWHUSUCJLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN7O2/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-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea?
1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea has a molecular weight of 526.44 g/mol, XLogP of 3.24, 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-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[(1-methyltriazol-4-yl)methyl]urea is sourced from PubChem (CID 146439824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).