About N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine
N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine (PubChem CID 170110657) has the molecular formula C35H42FN3
and a molecular weight of 523.74 g/mol. Its IUPAC name is N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine.
Molecular Properties
| Compound Name | N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine |
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| PubChem CID | 170110657 |
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| Molecular Formula | C35H42FN3 |
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| Molecular Weight | 523.74 g/mol |
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| Exact Mass | 523.34 |
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| IUPAC Name | N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine |
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| SMILES | C=CC(CC)c1ccc(/C(C)=N/N2C(=C)C=C(C(=C)N(CCc3ccccc3)C(C)C)C=C2C2CC2)c(F)c1 |
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| InChI | InChI=1S/C35H42FN3/c1-8-29(9-2)31-17-18-33(34(36)22-31)26(6)37-39-25(5)21-32(23-35(39)30-15-16-30)27(7)38(24(3)4)20-19-28-13-11-10-12-14-28/h8,10-14,17-18,21-24,29-30H,1,5,7,9,15-16,19-20H2,2-4,6H3/b37-26+ |
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| InChIKey | BUGJPJKTYHONRR-AVLPFNLUSA-N |
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| XLogP | 8.75 |
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| TPSA | 18.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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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 | 523.74 |
| LogP ≤ 5 | 8.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine?
The IUPAC name of N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine (CID 170110657) is N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine.
What is the SMILES notation for N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine?
The canonical SMILES for N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine is C=CC(CC)c1ccc(/C(C)=N/N2C(=C)C=C(C(=C)N(CCc3ccccc3)C(C)C)C=C2C2CC2)c(F)c1.
What is the InChIKey of N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine?
The InChIKey is BUGJPJKTYHONRR-AVLPFNLUSA-N. The full InChI is InChI=1S/C35H42FN3/c1-8-29(9-2)31-17-18-33(34(36)22-31)26(6)37-39-25(5)21-32(23-35(39)30-15-16-30)27(7)38(24(3)4)20-19-28-13-11-10-12-14-28/h8,10-14,17-18,21-24,29-30H,1,5,7,9,15-16,19-20H2,2-4,6H3/b37-26+.
What are the key properties of N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine?
N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine has a molecular weight of 523.74 g/mol, XLogP of 8.75, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-cyclopropyl-1-[(E)-1-(2-fluoro-4-pent-1-en-3-ylphenyl)ethylideneamino]-6-methylidene-4-pyridinyl]ethenyl]-N-(2-phenylethyl)propan-2-amine is sourced from PubChem (CID 170110657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).