N,N-bis(2-chloroethyl)-4-[[4-[(E)-2-pyridin-4-ylethenyl]phenyl]iminomethyl]aniline
Formula:C24H23N3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N,N-bis(2-chloroethyl)-4-[[4-[(E)-2-pyridin-4-ylethenyl]phenyl]iminomethyl]aniline is not a drug-like molecule.
| MolName | N,N-bis(2-chloroethyl)-4-[[4-[(E)-2-pyridin-4-ylethenyl]phenyl]iminomethyl]aniline |
| MolecularFormula | C24H23N3Cl2 |
| Smiles | ClCCN(CCCl)c1ccc(/C=N/c2ccc(/C=C/c3ccncc3)cc2)cc1 |
| InChI | InChI=1S/C24H23Cl2N3/c25-13-17-29(18-14-26)24-9-5-22(6-10-24)19-28-23-7-3-20(4-8-23)1-2-21-11-15-27-16-12-21/h1-12,15-16,19H,13-14,17-18H2 |
| InChIK | XJGVHMQZSFVITC-UHFFFAOYSA-N |
| TotalMolweight | 424.374 |
| Molweight | 424.374 |
| MonoisotopicMass | 423.126901 |
| CLogP | 5.4071 |
| CLogS | -5.937 |
| H Acceptors | 3 |
| TotalSurfaceArea | 338.98 |
| Relative PSA | 0.076789 |
| PolarSurfaceArea | 28.49 |
| Druglikeness | 4.1261 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 9 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N,N-bis(2-chloroethyl)-4-[[4-[(E)-2-pyridin-4-ylethenyl]phenyl]iminomethyl]aniline | 2 - N,N-bis(2-chloroethyl)-4-[[4-[(E)-2-pyridin-4-ylethenyl]phenyl]iminomethyl]aniline
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