Chemical : (2,4-Dimethylphenyl){2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
Casrn : 898783-15-8 |
MolName : (2,4-Dimethylphenyl){2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C21H26N2O |
Smiles : Cc(cc1)cc(C)c1C(c1c(CN2CCN(C)CC2)cccc1)=O |
InChI : InChI=1S/C21H26N2O/c1-16-8-9-19(17(2)14-16)21(24)20-7-5-4-6-18(20)15-23-12-10-22(3)11-13-23/h4-9,14H,10-13,15H2,1-3H3 |
InChIK : RPYVZNPOAIFIHW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 23b940df1055d37 |
TotalMolweight : 322.45 |
Molweight : 322.45 |
MonoisotopicMass : 322.204513 |
CLogP : 3.1787 |
CLogS : -3.487 |
H Acceptors : 3 |
TotalSurfaceArea : 263.45 |
Relative PSA : 0.076447 |
PolarSurfaceArea : 23.55 |
Druglikeness : 8.1535 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.52717 |
Molecular Complexity : 0.7268 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
2 Click to Load Molecule - (2,4-Dimethylphenyl){2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
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