About 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride
3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride (PubChem CID 90664512) has the molecular formula C19H21Cl4N5O3
and a molecular weight of 509.22 g/mol. Its IUPAC name is 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride.
Molecular Properties
| Compound Name | 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride |
|---|
| PubChem CID | 90664512 |
|---|
| Molecular Formula | C19H21Cl4N5O3 |
|---|
| Molecular Weight | 509.22 g/mol |
|---|
| Exact Mass | 507.04 |
|---|
| IUPAC Name | 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride |
|---|
| SMILES | CO/N=C(\N)c1cccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3Cl)on2)c1.Cl.Cl.Cl |
|---|
| InChI | InChI=1S/C19H18ClN5O3.3ClH/c1-26-24-18(21)12-5-3-4-11(8-12)16-10-17(28-23-16)14-7-6-13(9-15(14)20)19(22)25-27-2;;;/h3-10H,1-2H3,(H2,21,24)(H2,22,25);3*1H |
|---|
| InChIKey | VJIFWPMLVANNFZ-UHFFFAOYSA-N |
|---|
| XLogP | 4.46 |
|---|
| TPSA | 121.25 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 509.22 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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'} |
|---|
Analyze 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride?
The IUPAC name of 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride (CID 90664512) is 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride.
What is the SMILES notation for 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride?
The canonical SMILES for 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride is CO/N=C(\N)c1cccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3Cl)on2)c1.Cl.Cl.Cl.
What is the InChIKey of 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride?
The InChIKey is VJIFWPMLVANNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3.3ClH/c1-26-24-18(21)12-5-3-4-11(8-12)16-10-17(28-23-16)14-7-6-13(9-15(14)20)19(22)25-27-2;;;/h3-10H,1-2H3,(H2,21,24)(H2,22,25);3*1H.
What are the key properties of 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride?
3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride has a molecular weight of 509.22 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride is sourced from PubChem (CID 90664512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).