About N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 71540515) has the molecular formula C33H36N2O5
and a molecular weight of 540.66 g/mol. Its IUPAC name is N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
Molecular Properties
| Compound Name | N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide |
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| PubChem CID | 71540515 |
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| Molecular Formula | C33H36N2O5 |
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| Molecular Weight | 540.66 g/mol |
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| Exact Mass | 540.26 |
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| IUPAC Name | N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide |
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| SMILES | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)Cc4ccccc4)c(C)c3oc2=O)ccc1O |
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| InChI | InChI=1S/C33H36N2O5/c1-22(2)11-12-25-19-27(13-15-29(25)36)32(37)34-28-20-26-14-16-30(23(3)31(26)40-33(28)38)39-18-8-17-35(4)21-24-9-6-5-7-10-24/h5-7,9-11,13-16,19-20,36H,8,12,17-18,21H2,1-4H3,(H,34,37) |
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| InChIKey | SMKXLUTVBCCMDY-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 92.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.66 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 71540515) is N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN(C)Cc4ccccc4)c(C)c3oc2=O)ccc1O.
What is the InChIKey of N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is SMKXLUTVBCCMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-22(2)11-12-25-19-27(13-15-29(25)36)32(37)34-28-20-26-14-16-30(23(3)31(26)40-33(28)38)39-18-8-17-35(4)21-24-9-6-5-7-10-24/h5-7,9-11,13-16,19-20,36H,8,12,17-18,21H2,1-4H3,(H,34,37).
What are the key properties of N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 540.66 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 71540515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).