About N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide
N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide (PubChem CID 129090388) has the molecular formula C33H40FN3O2
and a molecular weight of 529.70 g/mol. Its IUPAC name is N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide.
Molecular Properties
| Compound Name | N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide |
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| PubChem CID | 129090388 |
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| Molecular Formula | C33H40FN3O2 |
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| Molecular Weight | 529.70 g/mol |
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| Exact Mass | 529.31 |
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| IUPAC Name | N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide |
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| SMILES | CCN(C=O)/C(CCCc1ccc(-c2cc(CC=O)ccc2F)cc1)=N\N(C)Cc1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C33H40FN3O2/c1-6-37(24-39)32(35-36(5)23-27-12-17-29(18-13-27)33(2,3)4)9-7-8-25-10-15-28(16-11-25)30-22-26(20-21-38)14-19-31(30)34/h10-19,21-22,24H,6-9,20,23H2,1-5H3/b35-32- |
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| InChIKey | BIQXAFDLJLEYFQ-JCUPVDEDSA-N |
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| XLogP | 6.78 |
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| TPSA | 52.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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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 | 529.70 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide?
The IUPAC name of N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide (CID 129090388) is N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide.
What is the SMILES notation for N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide?
The canonical SMILES for N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide is CCN(C=O)/C(CCCc1ccc(-c2cc(CC=O)ccc2F)cc1)=N\N(C)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide?
The InChIKey is BIQXAFDLJLEYFQ-JCUPVDEDSA-N. The full InChI is InChI=1S/C33H40FN3O2/c1-6-37(24-39)32(35-36(5)23-27-12-17-29(18-13-27)33(2,3)4)9-7-8-25-10-15-28(16-11-25)30-22-26(20-21-38)14-19-31(30)34/h10-19,21-22,24H,6-9,20,23H2,1-5H3/b35-32-.
What are the key properties of N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide?
N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide has a molecular weight of 529.70 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-[(4-tert-butylphenyl)methyl-methylamino]-C-[3-[4-[2-fluoro-5-(2-oxoethyl)phenyl]phenyl]propyl]carbonimidoyl]-N-ethylformamide is sourced from PubChem (CID 129090388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).