Chemical : (2S)-2-{[(4R,5R)-1,3-Dimethyl-4,5-diphenylimidazolidin-2-ylidene]amino}-3-phenylpropan-1-ol
Casrn : 337308-63-1 |
MolName : (2S)-2-{[(4R,5R)-1,3-Dimethyl-4,5-diphenylimidazolidin-2-ylidene]amino}-3-phenylpropan-1-ol |
MolecularFormula : C26H29N3O |
Smiles : CN([C@@H]([C@@H](c1ccccc1)N1C)c2ccccc2)C1=N[C@@H](Cc1ccccc1)CO |
InChI : InChI=1S/C26H29N3O/c1-28-24(21-14-8-4-9-15-21)25(22-16-10-5-11-17-22)29(2)26(28)27-23(19-30)18-20-12-6-3-7-13-20/h3-17,23-25,30H,18-19H2,1-2H3/t23-,24-,25-/m0/s1 |
InChIK : RAFFEHDNCQXIQG-SDHOMARFSA-N |
CanonicalSyTyLFy : ca3320a008ca434f |
TotalMolweight : 399.536 |
Molweight : 399.536 |
MonoisotopicMass : 399.231062 |
CLogP : 4.3959 |
CLogS : -3.602 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 318.74 |
Relative PSA : 0.099485 |
PolarSurfaceArea : 39.07 |
Druglikeness : 0.2605 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46667 |
Molecula Flexibility : 0.35587 |
Molecular Complexity : 0.86525 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 3 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 13 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
2 Click to Load Molecule - (2S)-2-{[(4R,5R)-1,3-Dimethyl-4,5-diphenylimidazolidin-2-ylidene]amino}-3-phenylpropan-1-ol
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