About N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine
N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 118735244) has the molecular formula C23H25ClFN7
and a molecular weight of 453.95 g/mol. Its IUPAC name is N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
Molecular Properties
| Compound Name | N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine |
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| PubChem CID | 118735244 |
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| Molecular Formula | C23H25ClFN7 |
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| Molecular Weight | 453.95 g/mol |
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| Exact Mass | 453.18 |
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| IUPAC Name | N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine |
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| SMILES | CN(CCNCc1cn(-c2ccc(F)cc2)nn1)CCNc1ccnc2cc(Cl)ccc12 |
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| InChI | InChI=1S/C23H25ClFN7/c1-31(13-11-28-22-8-9-27-23-14-17(24)2-7-21(22)23)12-10-26-15-19-16-32(30-29-19)20-5-3-18(25)4-6-20/h2-9,14,16,26H,10-13,15H2,1H3,(H,27,28) |
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| InChIKey | UCEXUHYTIMCBFD-UHFFFAOYSA-N |
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| XLogP | 3.74 |
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| TPSA | 70.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 453.95 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 118735244) is N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine is CN(CCNCc1cn(-c2ccc(F)cc2)nn1)CCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is UCEXUHYTIMCBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7/c1-31(13-11-28-22-8-9-27-23-14-17(24)2-7-21(22)23)12-10-26-15-19-16-32(30-29-19)20-5-3-18(25)4-6-20/h2-9,14,16,26H,10-13,15H2,1H3,(H,27,28).
What are the key properties of N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 453.95 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 118735244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).