1-cyclohexyl-3-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]urea
Formula:C22H26N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-cyclohexyl-3-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]urea is a drug-like molecule.
| MolName | 1-cyclohexyl-3-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]urea |
| MolecularFormula | C22H26N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1OCCOc1cc(/C=N\NC(NC2CCCCC2)=O)ccc1)=O |
| InChI | InChI=1S/C22H26N4O5/c27-22(24-18-6-2-1-3-7-18)25-23-16-17-5-4-8-21(15-17)31-14-13-30-20-11-9-19(10-12-20)26(28)29/h4-5,8-12,15-16,18H,1-3,6-7,13-14H2,(H2,24,25,27) |
| InChIK | XGIDZNXBQQIDJS-UHFFFAOYSA-N |
| TotalMolweight | 426.471 |
| Molweight | 426.471 |
| MonoisotopicMass | 426.190321 |
| CLogP | 3.4759 |
| CLogS | -6.032 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 337.44 |
| Relative PSA | 0.2901 |
| PolarSurfaceArea | 117.77 |
| Druglikeness | -12.175 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.70968 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-cyclohexyl-3-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]urea | 2 - 1-cyclohexyl-3-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]urea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off