{3-[(Morpholin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl}(phenyl)methanone--hydrogen chloride (1/1)
Formula:HCl.C20H21NO4
CAS:100022-13-7
| Property | Value |
| Casrn | 100022-13-7 |
| MolName | {3-[(Morpholin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl}(phenyl)methanone--hydrogen chloride (1/1) |
| MolecularFormula | HCl.C20H21NO4 |
| Smiles | O=C(c1ccccc1)c(cc1)cc2c1OCC(CN1CCOCC1)O2.Cl |
| InChI | InChI=1S/C20H21NO4.ClH/c22-20(15-4-2-1-3-5-15)16-6-7-18-19(12-16)25-17(14-24-18)13-21-8-10-23-11-9-21;/h1-7,12,17H,8-11,13-14H2;1H/t17-;/m0./s1 |
| InChIK | XMDJIURQLSRTIO-LMOVPXPDSA-N |
| CanonicalSyTyLFy | 342195540f676682 |
| TotalMolweight | 375.851 |
| Molweight | 339.39 |
| MonoisotopicMass | 339.147059 |
| CLogP | 2.3556 |
| CLogS | -3.466 |
| H Acceptors | 5 |
| TotalSurfaceArea | 259.13 |
| Relative PSA | 0.17979 |
| PolarSurfaceArea | 48 |
| Druglikeness | 2.3133 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Molecula Flexibility | 0.40642 |
| Molecular Complexity | 0.76921 |
| Fragments | 2 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
1 — Click to Load Molecule — {3-[(Morpholin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl}(phenyl)methanone--hydrogen chloride (1/1) | 2 — Click to Load Molecule — {3-[(Morpholin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl}(phenyl)methanone--hydrogen chloride (1/1)
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off