Chemical : (2-{[(Diethylcarbamoyl)oxy]methyl}-2-methylpentyl)propylcarbamic acid
Casrn : 25648-99-1 |
MolName : (2-{[(Diethylcarbamoyl)oxy]methyl}-2-methylpentyl)propylcarbamic acid |
MolecularFormula : C16H32N2O4 |
Smiles : CCCC(C)(CN(CCC)C(O)=O)COC(N(CC)CC)=O |
InChI : InChI=1S/C16H32N2O4/c1-6-10-16(5,12-18(11-7-2)14(19)20)13-22-15(21)17(8-3)9-4/h6-13H2,1-5H3,(H,19,20)/t16-/m0/s1 |
InChIK : FEZQDGZYLUNFRF-INIZCTEOSA-N |
CanonicalSyTyLFy : 810c45a0b76382f0 |
TotalMolweight : 316.44 |
Molweight : 316.44 |
MonoisotopicMass : 316.236208 |
CLogP : 3.4767 |
CLogS : -2.613 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 267.74 |
Relative PSA : 0.2102 |
PolarSurfaceArea : 70.08 |
Druglikeness : -0.8379 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.79464 |
Molecular Complexity : 0.65055 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 11 |
Sp3Atoms : 16 |
Symmetricatoms : 2 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
2 Click to Load Molecule - (2-{[(Diethylcarbamoyl)oxy]methyl}-2-methylpentyl)propylcarbamic acid
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