Chemical : (2S)-2-(3-Benzoylphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-N-(propan-2-yl)propanamide
Casrn : 1173289-66-1 |
MolName : (2S)-2-(3-Benzoylphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-N-(propan-2-yl)propanamide |
MolecularFormula : C27H29NO3 |
Smiles : CC(C)N(CCc(cc1)ccc1O)C([C@@H](C)c1cccc(C(c2ccccc2)=O)c1)=O |
InChI : InChI=1S/C27H29NO3/c1-19(2)28(17-16-21-12-14-25(29)15-13-21)27(31)20(3)23-10-7-11-24(18-23)26(30)22-8-5-4-6-9-22/h4-15,18-20,29H,16-17H2,1-3H3/t20-/m0/s1 |
InChIK : WLGHEZSFCNGLGM-FQEVSTJZSA-N |
CanonicalSyTyLFy : 698df541d3ca072 |
TotalMolweight : 415.531 |
Molweight : 415.531 |
MonoisotopicMass : 415.214744 |
CLogP : 5.1886 |
CLogS : -5.509 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 334.23 |
Relative PSA : 0.12785 |
PolarSurfaceArea : 57.61 |
Druglikeness : 4.1207 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58065 |
Molecula Flexibility : 0.55916 |
Molecular Complexity : 0.75474 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 5 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
2 Click to Load Molecule - (2S)-2-(3-Benzoylphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-N-(propan-2-yl)propanamide
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