About 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide
3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067669) has the molecular formula C31H36ClN5O2
and a molecular weight of 546.12 g/mol. Its IUPAC name is 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.
Molecular Properties
| Compound Name | 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide |
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| PubChem CID | 171067669 |
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| Molecular Formula | C31H36ClN5O2 |
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| Molecular Weight | 546.12 g/mol |
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| Exact Mass | 545.26 |
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| IUPAC Name | 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide |
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| SMILES | O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCCNc1cc(C2CCOCC2)cc2[nH]ncc12 |
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| InChI | InChI=1S/C31H36ClN5O2/c32-28-17-22(7-8-26(28)24-5-2-1-3-6-24)20-33-14-9-31(38)35-13-4-12-34-29-18-25(23-10-15-39-16-11-23)19-30-27(29)21-36-37-30/h1-3,5-8,17-19,21,23,33-34H,4,9-16,20H2,(H,35,38)(H,36,37) |
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| InChIKey | DERSZWSRWQRJKU-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 91.07 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.12 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The IUPAC name of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067669) is 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide.
What is the SMILES notation for 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The canonical SMILES for 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCCNc1cc(C2CCOCC2)cc2[nH]ncc12.
What is the InChIKey of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The InChIKey is DERSZWSRWQRJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O2/c32-28-17-22(7-8-26(28)24-5-2-1-3-6-24)20-33-14-9-31(38)35-13-4-12-34-29-18-25(23-10-15-39-16-11-23)19-30-27(29)21-36-37-30/h1-3,5-8,17-19,21,23,33-34H,4,9-16,20H2,(H,35,38)(H,36,37).
What are the key properties of 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 546.12 g/mol, XLogP of 5.88, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-phenylphenyl)methylamino]-N-[3-[[6-(oxan-4-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).