N,N-diethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxamide
Formula:C19H27N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N,N-diethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxamide is a drug-like molecule.
| MolName | N,N-diethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxamide |
| MolecularFormula | C19H27N3O3 |
| Smiles | CCN(CC)C(C1CN(C/C=C/c(cccc2)c2[N+]([O-])=O)CCC1)=O |
| InChI | InChI=1S/C19H27N3O3/c1-3-21(4-2)19(23)17-11-8-14-20(15-17)13-7-10-16-9-5-6-12-18(16)22(24)25/h5-7,9-10,12,17H,3-4,8,11,13-15H2,1-2H3/t17-/m0/s1 |
| InChIK | QYQPCTATNIOOLD-KRWDZBQOSA-N |
| TotalMolweight | 345.441 |
| Molweight | 345.441 |
| MonoisotopicMass | 345.205242 |
| CLogP | 1.3544 |
| CLogS | -2.928 |
| H Acceptors | 6 |
| TotalSurfaceArea | 281.62 |
| Relative PSA | 0.17953 |
| PolarSurfaceArea | 69.37 |
| Druglikeness | 0.50429 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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