About N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide
N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide (PubChem CID 88998830) has the molecular formula C28H26N4O3
and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide.
Molecular Properties
| Compound Name | N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide |
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| PubChem CID | 88998830 |
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| Molecular Formula | C28H26N4O3 |
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| Molecular Weight | 466.54 g/mol |
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| Exact Mass | 466.20 |
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| IUPAC Name | N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide |
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| SMILES | C=C(/C=N/C=C\N)C(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-n2c(=O)oc3ccccc32)c1 |
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| InChI | InChI=1S/C28H26N4O3/c1-18-8-10-21(11-9-18)22-14-23(27(33)31-20(3)19(2)17-30-13-12-29)16-24(15-22)32-25-6-4-5-7-26(25)35-28(32)34/h4-17,20H,2,29H2,1,3H3,(H,31,33)/b13-12-,30-17+ |
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| InChIKey | SALXBWYXSGONSW-LYPKVDSYSA-N |
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| XLogP | 4.73 |
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| TPSA | 102.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 466.54 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide?
The IUPAC name of N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide (CID 88998830) is N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide.
What is the SMILES notation for N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide?
The canonical SMILES for N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide is C=C(/C=N/C=C\N)C(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-n2c(=O)oc3ccccc32)c1.
What is the InChIKey of N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide?
The InChIKey is SALXBWYXSGONSW-LYPKVDSYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-18-8-10-21(11-9-18)22-14-23(27(33)31-20(3)19(2)17-30-13-12-29)16-24(15-22)32-25-6-4-5-7-26(25)35-28(32)34/h4-17,20H,2,29H2,1,3H3,(H,31,33)/b13-12-,30-17+.
What are the key properties of N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide?
N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide has a molecular weight of 466.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(Z)-2-aminoethenyl]iminomethyl]but-3-en-2-yl]-3-(4-methylphenyl)-5-(2-oxo-1,3-benzoxazol-3-yl)benzamide is sourced from PubChem (CID 88998830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).