About 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea (PubChem CID 142996321) has the molecular formula C23H30FN5O3
and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea.
Molecular Properties
| Compound Name | 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea |
|---|
| PubChem CID | 142996321 |
|---|
| Molecular Formula | C23H30FN5O3 |
|---|
| Molecular Weight | 443.52 g/mol |
|---|
| Exact Mass | 443.23 |
|---|
| IUPAC Name | 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea |
|---|
| SMILES | C=C(c1cc(NC(=O)Nc2ccc(F)cc2O)ccc1OCCN(C)C)N(C)/N=C\CC |
|---|
| InChI | InChI=1S/C23H30FN5O3/c1-6-11-25-29(5)16(2)19-15-18(8-10-22(19)32-13-12-28(3)4)26-23(31)27-20-9-7-17(24)14-21(20)30/h7-11,14-15,30H,2,6,12-13H2,1,3-5H3,(H2,26,27,31)/b25-11- |
|---|
| InChIKey | HSOVZLIXFOLJNO-GATIEOLUSA-N |
|---|
| XLogP | 4.41 |
|---|
| TPSA | 89.43 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 443.52 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea 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 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea (CID 142996321) is 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea is C=C(c1cc(NC(=O)Nc2ccc(F)cc2O)ccc1OCCN(C)C)N(C)/N=C\CC.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The InChIKey is HSOVZLIXFOLJNO-GATIEOLUSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-6-11-25-29(5)16(2)19-15-18(8-10-22(19)32-13-12-28(3)4)26-23(31)27-20-9-7-17(24)14-21(20)30/h7-11,14-15,30H,2,6,12-13H2,1,3-5H3,(H2,26,27,31)/b25-11-.
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea has a molecular weight of 443.52 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea is sourced from PubChem (CID 142996321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).