About 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine
1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine (PubChem CID 153377497) has the molecular formula C28H35N5O
and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine.
Molecular Properties
| Compound Name | 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine |
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| PubChem CID | 153377497 |
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| Molecular Formula | C28H35N5O |
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| Molecular Weight | 457.62 g/mol |
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| Exact Mass | 457.28 |
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| IUPAC Name | 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine |
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| SMILES | C=NC/C(=N\CCN1CCN(c2ccnc3ccccc23)CC1)c1ccc(OCCCC)cc1 |
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| InChI | InChI=1S/C28H35N5O/c1-3-4-21-34-24-11-9-23(10-12-24)27(22-29-2)31-15-16-32-17-19-33(20-18-32)28-13-14-30-26-8-6-5-7-25(26)28/h5-14H,2-4,15-22H2,1H3/b31-27+ |
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| InChIKey | DDRBABHREMYFGZ-TVKQRKNISA-N |
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| XLogP | 4.73 |
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| TPSA | 53.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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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 | 457.62 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine?
The IUPAC name of 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine (CID 153377497) is 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine.
What is the SMILES notation for 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine?
The canonical SMILES for 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine is C=NC/C(=N\CCN1CCN(c2ccnc3ccccc23)CC1)c1ccc(OCCCC)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine?
The InChIKey is DDRBABHREMYFGZ-TVKQRKNISA-N. The full InChI is InChI=1S/C28H35N5O/c1-3-4-21-34-24-11-9-23(10-12-24)27(22-29-2)31-15-16-32-17-19-33(20-18-32)28-13-14-30-26-8-6-5-7-25(26)28/h5-14H,2-4,15-22H2,1H3/b31-27+.
What are the key properties of 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine?
1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine has a molecular weight of 457.62 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-N'-methylidene-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]ethane-1,2-diimine is sourced from PubChem (CID 153377497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).