About N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride (PubChem CID 136609914) has the molecular formula C18H19Cl2N5O4
and a molecular weight of 440.29 g/mol. Its IUPAC name is N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride.
Molecular Properties
| Compound Name | N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride |
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| PubChem CID | 136609914 |
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| Molecular Formula | C18H19Cl2N5O4 |
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| Molecular Weight | 440.29 g/mol |
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| Exact Mass | 439.08 |
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| IUPAC Name | N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride |
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| SMILES | COc1cc(/C(N)=N/O)ccc1-c1cc(-c2ccc(/C(N)=N/O)cc2)no1.Cl.Cl |
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| InChI | InChI=1S/C18H17N5O4.2ClH/c1-26-15-8-12(18(20)22-25)6-7-13(15)16-9-14(23-27-16)10-2-4-11(5-3-10)17(19)21-24;;/h2-9,24-25H,1H3,(H2,19,21)(H2,20,22);2*1H |
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| InChIKey | DHWMWYZNCNUWHJ-UHFFFAOYSA-N |
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| XLogP | 3.05 |
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| TPSA | 152.48 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 440.29 |
| LogP ≤ 5 | 3.05 |
| H-Bond Donors ≤ 5 | 4 |
| 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': 'oxime_1', '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 N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride (CID 136609914) is N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride is COc1cc(/C(N)=N/O)ccc1-c1cc(-c2ccc(/C(N)=N/O)cc2)no1.Cl.Cl.
What is the InChIKey of N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride?
The InChIKey is DHWMWYZNCNUWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4.2ClH/c1-26-15-8-12(18(20)22-25)6-7-13(15)16-9-14(23-27-16)10-2-4-11(5-3-10)17(19)21-24;;/h2-9,24-25H,1H3,(H2,19,21)(H2,20,22);2*1H.
What are the key properties of N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride?
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride has a molecular weight of 440.29 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 136609914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).