About N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 136598280) has the molecular formula C32H29F2N5O4
and a molecular weight of 585.61 g/mol. Its IUPAC name is N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
Molecular Properties
| Compound Name | N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide |
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| PubChem CID | 136598280 |
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| Molecular Formula | C32H29F2N5O4 |
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| Molecular Weight | 585.61 g/mol |
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| Exact Mass | 585.22 |
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| IUPAC Name | N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide |
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| SMILES | CN/C(=C\C(N)=N\c1ccc(OCc2ccccc2)cc1)Oc1ccc(NC(=O)NC(=O)Cc2ccc(F)cc2)cc1F |
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| InChI | InChI=1S/C32H29F2N5O4/c1-36-31(19-29(35)37-24-11-14-26(15-12-24)42-20-22-5-3-2-4-6-22)43-28-16-13-25(18-27(28)34)38-32(41)39-30(40)17-21-7-9-23(33)10-8-21/h2-16,18-19,36H,17,20H2,1H3,(H2,35,37)(H2,38,39,40,41)/b31-19+ |
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| InChIKey | WZVVMQGGCFVFDT-ZCTHSVRISA-N |
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| XLogP | 5.56 |
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| TPSA | 127.07 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.61 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', '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 N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 136598280) is N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is CN/C(=C\C(N)=N\c1ccc(OCc2ccccc2)cc1)Oc1ccc(NC(=O)NC(=O)Cc2ccc(F)cc2)cc1F.
What is the InChIKey of N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is WZVVMQGGCFVFDT-ZCTHSVRISA-N. The full InChI is InChI=1S/C32H29F2N5O4/c1-36-31(19-29(35)37-24-11-14-26(15-12-24)42-20-22-5-3-2-4-6-22)43-28-16-13-25(18-27(28)34)38-32(41)39-30(40)17-21-7-9-23(33)10-8-21/h2-16,18-19,36H,17,20H2,1H3,(H2,35,37)(H2,38,39,40,41)/b31-19+.
What are the key properties of N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 585.61 g/mol, XLogP of 5.56, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-amino-1-(methylamino)-3-(4-phenylmethoxyphenyl)iminoprop-1-enoxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 136598280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).