Chemical : (1-Ethylpyrrolidin-3-yl)methyl hydrogen (2,6-dimethylphenyl)carbonimidate
Casrn : 20930-82-9 |
MolName : (1-Ethylpyrrolidin-3-yl)methyl hydrogen (2,6-dimethylphenyl)carbonimidate |
MolecularFormula : C16H24N2O2 |
Smiles : CCN1CC(CO/C(/O)=N/c2c(C)cccc2C)CC1 |
InChI : InChI=1S/C16H24N2O2/c1-4-18-9-8-14(10-18)11-20-16(19)17-15-12(2)6-5-7-13(15)3/h5-7,14H,4,8-11H2,1-3H3,(H,17,19)/t14-/m0/s1 |
InChIK : UPNBIUSCGLCACQ-AWEZNQCLSA-N |
CanonicalSyTyLFy : 795590d7f07206ee |
TotalMolweight : 276.379 |
Molweight : 276.379 |
MonoisotopicMass : 276.183778 |
CLogP : 2.7925 |
CLogS : -2.949 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 227.46 |
Relative PSA : 0.16777 |
PolarSurfaceArea : 45.06 |
Druglikeness : 4.4524 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.65 |
Molecula Flexibility : 0.42457 |
Molecular Complexity : 0.63962 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
2 Click to Load Molecule - (1-Ethylpyrrolidin-3-yl)methyl hydrogen (2,6-dimethylphenyl)carbonimidate
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