Chemical : (2R)-1-({2-[4-(Benzyloxy)-2-methoxyphenoxy]ethyl}amino)-3-[(9H-carbazol-4-yl)oxy]propan-2-ol
Casrn : 1217846-55-3 |
MolName : (2R)-1-({2-[4-(Benzyloxy)-2-methoxyphenoxy]ethyl}amino)-3-[(9H-carbazol-4-yl)oxy]propan-2-ol |
MolecularFormula : C31H32N2O5 |
Smiles : COc(cc(cc1)OCc2ccccc2)c1OCCNC[C@H](COc1c(c(cccc2)c2[nH]2)c2ccc1)O |
InChI : InChI=1S/C31H32N2O5/c1-35-30-18-24(37-20-22-8-3-2-4-9-22)14-15-28(30)36-17-16-32-19-23(34)21-38-29-13-7-12-27-31(29)25-10-5-6-11-26(25)33-27/h2-15,18,23,32-34H,16-17,19-21H2,1H3/t23-/m1/s1 |
InChIK : WFGLUJVTGHMGCX-HSZRJFAPSA-N |
CanonicalSyTyLFy : 4423c183fa494e95 |
TotalMolweight : 512.604 |
Molweight : 512.604 |
MonoisotopicMass : 512.231123 |
CLogP : 4.5149 |
CLogS : -5.925 |
H Acceptors : 7 |
H Donors : 3 |
TotalSurfaceArea : 402.92 |
Relative PSA : 0.19495 |
PolarSurfaceArea : 84.97 |
Druglikeness : 3.4008 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63158 |
Molecula Flexibility : 0.44256 |
Molecular Complexity : 0.86492 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 13 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 25 |
Sp3Atoms : 13 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
2 Click to Load Molecule - (2R)-1-({2-[4-(Benzyloxy)-2-methoxyphenoxy]ethyl}amino)-3-[(9H-carbazol-4-yl)oxy]propan-2-ol
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