Chemical : (2S)-2-(Dibenzylamino)-1-phenylhex-4-en-3-one
Casrn : 648895-39-0 |
MolName : (2S)-2-(Dibenzylamino)-1-phenylhex-4-en-3-one |
MolecularFormula : C26H27NO |
Smiles : CC=CC([C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)=O |
InChI : InChI=1S/C26H27NO/c1-2-12-26(28)25(19-22-13-6-3-7-14-22)27(20-23-15-8-4-9-16-23)21-24-17-10-5-11-18-24/h2-18,25H,19-21H2,1H3/t25-/m0/s1 |
InChIK : FAADAJVNZWTCKI-VWLOTQADSA-N |
CanonicalSyTyLFy : a5e80c359a40df40 |
TotalMolweight : 369.506 |
Molweight : 369.506 |
MonoisotopicMass : 369.209264 |
CLogP : 4.9661 |
CLogS : -4.5 |
H Acceptors : 2 |
TotalSurfaceArea : 313.37 |
Relative PSA : 0.052941 |
PolarSurfaceArea : 20.31 |
Druglikeness : 1.882 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.42857 |
Molecula Flexibility : 0.55964 |
Molecular Complexity : 0.68629 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 6 |
Symmetricatoms : 11 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |