About 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide (PubChem CID 87658670) has the molecular formula C23H19N5O3
and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide.
Molecular Properties
| Compound Name | 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide |
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| PubChem CID | 87658670 |
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| Molecular Formula | C23H19N5O3 |
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| Molecular Weight | 413.44 g/mol |
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| Exact Mass | 413.15 |
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| IUPAC Name | 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide |
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| SMILES | NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(-c2ccccc2N)cc1 |
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| InChI | InChI=1S/C23H19N5O3/c24-17-4-2-1-3-16(17)13-5-7-14(8-6-13)18(23(25)31)28-20-19(21(29)22(20)30)27-15-9-11-26-12-10-15/h1-12,18,28H,24H2,(H2,25,31)(H,26,27) |
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| InChIKey | DWDPGMOUEOQUME-UHFFFAOYSA-N |
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| XLogP | 2.31 |
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| TPSA | 140.20 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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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 | 413.44 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
The IUPAC name of 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide (CID 87658670) is 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide.
What is the SMILES notation for 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
The canonical SMILES for 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide is NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(-c2ccccc2N)cc1.
What is the InChIKey of 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
The InChIKey is DWDPGMOUEOQUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c24-17-4-2-1-3-16(17)13-5-7-14(8-6-13)18(23(25)31)28-20-19(21(29)22(20)30)27-15-9-11-26-12-10-15/h1-12,18,28H,24H2,(H2,25,31)(H,26,27).
What are the key properties of 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide has a molecular weight of 413.44 g/mol, XLogP of 2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide is sourced from PubChem (CID 87658670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).