About 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride
3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride (PubChem CID 19602641) has the molecular formula C22H29Cl3N4O3
and a molecular weight of 503.86 g/mol. Its IUPAC name is 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride.
Molecular Properties
| Compound Name | 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride |
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| PubChem CID | 19602641 |
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| Molecular Formula | C22H29Cl3N4O3 |
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| Molecular Weight | 503.86 g/mol |
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| Exact Mass | 502.13 |
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| IUPAC Name | 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride |
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| SMILES | CN1CCN(CCCC2CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O2)CC1.Cl.Cl |
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| InChI | InChI=1S/C22H27ClN4O3.2ClH/c1-25-11-13-26(14-12-25)10-2-3-20-16-27(22(28)30-20)24-15-19-8-9-21(29-19)17-4-6-18(23)7-5-17;;/h4-9,15,20H,2-3,10-14,16H2,1H3;2*1H/b24-15+;; |
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| InChIKey | JGZLJASNCAYVFE-PCLWTAJYSA-N |
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| XLogP | 4.63 |
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| TPSA | 61.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.86 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 0 |
| 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 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride?
The IUPAC name of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride (CID 19602641) is 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride.
What is the SMILES notation for 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride?
The canonical SMILES for 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride is CN1CCN(CCCC2CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)O2)CC1.Cl.Cl.
What is the InChIKey of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride?
The InChIKey is JGZLJASNCAYVFE-PCLWTAJYSA-N. The full InChI is InChI=1S/C22H27ClN4O3.2ClH/c1-25-11-13-26(14-12-25)10-2-3-20-16-27(22(28)30-20)24-15-19-8-9-21(29-19)17-4-6-18(23)7-5-17;;/h4-9,15,20H,2-3,10-14,16H2,1H3;2*1H/b24-15+;;.
What are the key properties of 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride?
3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride has a molecular weight of 503.86 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-[3-(4-methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one;dihydrochloride is sourced from PubChem (CID 19602641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).