About 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine
1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 142988388) has the molecular formula C23H24ClFN6O
and a molecular weight of 454.94 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine.
Molecular Properties
| Compound Name | 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine |
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| PubChem CID | 142988388 |
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| Molecular Formula | C23H24ClFN6O |
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| Molecular Weight | 454.94 g/mol |
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| Exact Mass | 454.17 |
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| IUPAC Name | 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine |
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| SMILES | [H]/N=C(\c1ccc(F)cc1)C(C/N=C(\NC#N)NCCc1ccccc1Cl)N1CCCC1=O |
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| InChI | InChI=1S/C23H24ClFN6O/c24-19-5-2-1-4-16(19)11-12-28-23(30-15-26)29-14-20(31-13-3-6-21(31)32)22(27)17-7-9-18(25)10-8-17/h1-2,4-5,7-10,20,27H,3,6,11-14H2,(H2,28,29,30)/b27-22+ |
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| InChIKey | WJGIWWMAVCQEOL-HPNDGRJYSA-N |
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| XLogP | 3.10 |
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| TPSA | 104.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 454.94 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 142988388) is 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine is [H]/N=C(\c1ccc(F)cc1)C(C/N=C(\NC#N)NCCc1ccccc1Cl)N1CCCC1=O.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is WJGIWWMAVCQEOL-HPNDGRJYSA-N. The full InChI is InChI=1S/C23H24ClFN6O/c24-19-5-2-1-4-16(19)11-12-28-23(30-15-26)29-14-20(31-13-3-6-21(31)32)22(27)17-7-9-18(25)10-8-17/h1-2,4-5,7-10,20,27H,3,6,11-14H2,(H2,28,29,30)/b27-22+.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 454.94 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 142988388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).