About acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane
acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane (PubChem CID 143282639) has the molecular formula C33H56N2O6
and a molecular weight of 576.82 g/mol. Its IUPAC name is acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane.
Molecular Properties
| Compound Name | acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane |
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| PubChem CID | 143282639 |
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| Molecular Formula | C33H56N2O6 |
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| Molecular Weight | 576.82 g/mol |
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| Exact Mass | 576.41 |
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| IUPAC Name | acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane |
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| SMILES | C/C(=N\Oc1cccc(OC2CCC(O)CC2)c1)OCCC1CCCN(C)CC1.CC(=O)O.CC1CCCCCC1 |
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| InChI | InChI=1S/C23H36N2O4.C8H16.C2H4O2/c1-18(27-16-13-19-5-4-14-25(2)15-12-19)24-29-23-7-3-6-22(17-23)28-21-10-8-20(26)9-11-21;1-8-6-4-2-3-5-7-8;1-2(3)4/h3,6-7,17,19-21,26H,4-5,8-16H2,1-2H3;8H,2-7H2,1H3;1H3,(H,3,4)/b24-18+;; |
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| InChIKey | GNESKZNAJLEQFC-NGYXEANZSA-N |
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| XLogP | 7.29 |
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| TPSA | 100.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.82 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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 acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane?
The IUPAC name of acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane (CID 143282639) is acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane.
What is the SMILES notation for acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane?
The canonical SMILES for acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane is C/C(=N\Oc1cccc(OC2CCC(O)CC2)c1)OCCC1CCCN(C)CC1.CC(=O)O.CC1CCCCCC1.
What is the InChIKey of acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane?
The InChIKey is GNESKZNAJLEQFC-NGYXEANZSA-N. The full InChI is InChI=1S/C23H36N2O4.C8H16.C2H4O2/c1-18(27-16-13-19-5-4-14-25(2)15-12-19)24-29-23-7-3-6-22(17-23)28-21-10-8-20(26)9-11-21;1-8-6-4-2-3-5-7-8;1-2(3)4/h3,6-7,17,19-21,26H,4-5,8-16H2,1-2H3;8H,2-7H2,1H3;1H3,(H,3,4)/b24-18+;;.
What are the key properties of acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane?
acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane has a molecular weight of 576.82 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(1-methylazepan-4-yl)ethyl (1E)-N-[3-(4-hydroxycyclohexyl)oxyphenoxy]ethanimidate;methylcycloheptane is sourced from PubChem (CID 143282639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).