4-[(1S)-1-Amino-1-(1-Methyl-1H-Imidazol-5-Yl)Ethyl]-2-{3-[(3S)-3-Ethyl-1-Methyl-2-Oxo-3-Azepanyl]Phenoxy}Benzonitrile

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Properties Simple | Detailed

Formula C28H33N5O2
IUPAC Name 4-[(1s)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3s)-3-ethyl-1-methyl-2-oxo-azepan-3-yl]phenoxy]benzonitrile
Molecular Mass 471.594 g·mol−1
Heat of Formation 6.2 ± 16.7 kJ·mol−1
Dipole Moment 9.78 ± 1.08 D
Volume 584.63 Å 3
Surface Area 437.16 Å 2
HOMO Energy -9.23 ± 0.55 eV
LUMO Energy -0.64 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[3-(3-ethyl-1-methyl-2-oxo-azepan-3-yl)-phenoxy]-4-[1-amino-1-(1-methyl-1h-imidizol-5-yl)-ethyl]-benzonitrile
  • 4-[(1s)-1-amino-1-(3-methyl-4-imidazolyl)ethyl]-2-[3-[(3s)-3-ethyl-1-methyl-2-oxo-3-azepanyl]phenoxy]benzonitrile
  • 4-[(1s)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3s)-3-ethyl-1-methyl-2-oxo-azepan-3-yl]phenoxy]benzonitrile
  • 4-[(1s)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3s)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
  • 4-[(1s)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3s)-3-ethyl-2-keto-1-methyl-azepan-3-yl]phenoxy]benzonitrile
  • bne
InChIKey MHNMEERHZSPWFL-NSOVKSMOSA-N
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