3-(4-{(2E)-2-[4-{[(2S)-2-(3-Chlorophenyl)-2-Hydroxyethyl]Amino}-2-Oxo-3(2H)-Pyridinylidene]-7-Methyl-2,3-Dihydro-1H-Benzimidazol-5-Yl}-1-Piperazinyl)Propanenitrile

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Properties Simple | Detailed

Formula C28H30ClN7O2
IUPAC Name 3-[4-[(2e)-2-[4-[[(2s)-2-(3-chlorophenyl)-2-hydroxy-ethyl]amino]-2-oxo-3-pyridylidene]-7-methyl-benzimidazole-1,3-diium-5-yl]piperazin-1-yl]propanenitrile
Molecular Mass 532.036 g·mol−1
Heat of Formation 110.4 ± 16.7 kJ·mol−1
Dipole Moment 9.86 ± 1.08 D
Volume 618.14 Å 3
Surface Area 500.62 Å 2
HOMO Energy -8.15 ± 0.55 eV
LUMO Energy 2.23 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[4-[(2e)-2-[4-[[(2s)-2-(3-chlorophenyl)-2-hydroxy-ethyl]amino]-2-keto-3-pyridylidene]-7-methyl-1,3-dihydrobenzimidazol-5-yl]piperazin-1-yl]propionitrile
  • 3-[4-[(2e)-2-[4-[[(2s)-2-(3-chlorophenyl)-2-hydroxy-ethyl]amino]-2-oxo-3-pyridylidene]-7-methyl-1,3-dihydrobenzimidazol-5-yl]piperazin-1-yl]propanenitrile
  • 3-[4-[(2e)-2-[4-[[(2s)-2-(3-chlorophenyl)-2-hydroxy-ethyl]amino]-2-oxo-pyridin-3-ylidene]-7-methyl-1,3-dihydrobenzimidazol-5-yl]piperazin-1-yl]propanenitrile
  • 3-[4-[(2e)-2-[4-[[(2s)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-3-pyridylidene]-7-methyl-1,3-dihydrobenzimidazol-5-yl]-1-piperazinyl]propanenitrile
  • 3-[4-[(2e)-2-[4-[[(2s)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxopyridin-3-ylidene]-7-methyl-1,3-dihydrobenzimidazol-5-yl]piperazin-1-yl]propanenitrile
InChIKey ATYVNAJZCAQFEZ-IWEPOMFFSA-N
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