Chemical : (1H-Benzimidazol-2-yl)(4-phenylpiperazin-1-yl)methanone
Casrn : 73903-13-6 |
MolName : (1H-Benzimidazol-2-yl)(4-phenylpiperazin-1-yl)methanone |
MolecularFormula : C18H18N4O |
Smiles : O=C(c1nc(cccc2)c2[nH]1)N(CC1)CCN1c1ccccc1 |
InChI : InChI=1S/C18H18N4O/c23-18(17-19-15-8-4-5-9-16(15)20-17)22-12-10-21(11-13-22)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,19,20) |
InChIK : GMEKLWRXYKBHJB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 494fd7e1932d74f1 |
TotalMolweight : 306.368 |
Molweight : 306.368 |
MonoisotopicMass : 306.148061 |
CLogP : 2.4276 |
CLogS : -2.168 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 235.84 |
Relative PSA : 0.19123 |
PolarSurfaceArea : 52.23 |
Druglikeness : 7.9903 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.40714 |
Molecular Complexity : 0.75402 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |