Chemical : (2-{[(4,5-Dihydro-1H-imidazol-2-yl)methyl]amino}phenyl)(pyrrolidin-1-yl)methanone
Casrn : 305809-72-7 |
MolName : (2-{[(4,5-Dihydro-1H-imidazol-2-yl)methyl]amino}phenyl)(pyrrolidin-1-yl)methanone |
MolecularFormula : C15H20N4O |
Smiles : O=C(c(cccc1)c1NCC1=NCCN1)N1CCCC1 |
InChI : InChI=1S/C15H20N4O/c20-15(19-9-3-4-10-19)12-5-1-2-6-13(12)18-11-14-16-7-8-17-14/h1-2,5-6,18H,3-4,7-11H2,(H,16,17) |
InChIK : SMQKTFWONSPSLZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5888296d17223c9e |
TotalMolweight : 272.351 |
Molweight : 272.351 |
MonoisotopicMass : 272.163711 |
CLogP : 0.844 |
CLogS : -1.974 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 216.52 |
Relative PSA : 0.23564 |
PolarSurfaceArea : 56.73 |
Druglikeness : 5.9333 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55 |
Molecula Flexibility : 0.50521 |
Molecular Complexity : 0.71292 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
2 Click to Load Molecule - (2-{[(4,5-Dihydro-1H-imidazol-2-yl)methyl]amino}phenyl)(pyrrolidin-1-yl)methanone
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