Chemical : (2E)-N~1~,N~4~-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide--hydrogen chloride (1/1)
Casrn : 5300-55-0 |
MolName : (2E)-N~1~,N~4~-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide--hydrogen chloride (1/1) |
MolecularFormula : HCl.C22H22N6O2 |
Smiles : O=C(/C=C/C(Nc1cc(C2=NCCN2)ccc1)=O)Nc1cc(C2=NCCN2)ccc1.Cl |
InChI : InChI=1S/C22H22N6O2.ClH/c29-19(27-17-5-1-3-15(13-17)21-23-9-10-24-21)7-8-20(30)28-18-6-2-4-16(14-18)22-25-11-12-26-22;/h1-8,13-14H,9-12H2,(H,23,24)(H,25,26)(H,27,29)(H,28,30);1H |
InChIK : JOEBVUVQUFODFN-UHFFFAOYSA-N |
CanonicalSyTyLFy : f3d11aaecbec67ef |
TotalMolweight : 438.918 |
Molweight : 402.457 |
MonoisotopicMass : 402.180424 |
CLogP : 1.1478 |
CLogS : -3.658 |
H Acceptors : 8 |
H Donors : 4 |
TotalSurfaceArea : 314.84 |
Relative PSA : 0.30155 |
PolarSurfaceArea : 106.98 |
Druglikeness : 2.7032 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.35118 |
Molecular Complexity : 0.79438 |
Fragments : 2 |
Non HAtoms : 30 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 15 |
Amides : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
2 Click to Load Molecule - (2E)-N~1~,N~4~-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide--hydrogen chloride (1/1)
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