About (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide
(E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide (PubChem CID 155516107) has the molecular formula C30H38N2O4
and a molecular weight of 490.64 g/mol. Its IUPAC name is (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide |
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| PubChem CID | 155516107 |
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| Molecular Formula | C30H38N2O4 |
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| Molecular Weight | 490.64 g/mol |
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| Exact Mass | 490.28 |
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| IUPAC Name | (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide |
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| SMILES | COc1ccc(C(C(=O)NC2CCCCC2)N(CC(C)C)C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C30H38N2O4/c1-21(2)20-32(28(34)19-18-27(33)23-12-10-22(3)11-13-23)29(24-14-16-26(36-4)17-15-24)30(35)31-25-8-6-5-7-9-25/h10-19,21,25,29H,5-9,20H2,1-4H3,(H,31,35)/b19-18+ |
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| InChIKey | TYNGXQXBDWFQJC-VHEBQXMUSA-N |
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| XLogP | 5.42 |
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| TPSA | 75.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.64 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide (CID 155516107) is (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide is COc1ccc(C(C(=O)NC2CCCCC2)N(CC(C)C)C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide?
The InChIKey is TYNGXQXBDWFQJC-VHEBQXMUSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-21(2)20-32(28(34)19-18-27(33)23-12-10-22(3)11-13-23)29(24-14-16-26(36-4)17-15-24)30(35)31-25-8-6-5-7-9-25/h10-19,21,25,29H,5-9,20H2,1-4H3,(H,31,35)/b19-18+.
What are the key properties of (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide?
(E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide has a molecular weight of 490.64 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide is sourced from PubChem (CID 155516107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).