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N-Trans-Sinapoyltyramine

PubChem CID: 25245053

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Compound Synonyms N-Trans-Sinapoyltyramine, sinapoyltyramine, 200125-11-7, CHEBI:70105, trans-N-sinapoyltyramine, (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide, CHEMBL226587, SCHEMBL22702570, HY-N8919, BDBM50185484, AKOS040762089, FS-7266, CS-0149369, Q27138444
Topological Polar Surface Area 88.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 420.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P08581
Iupac Name (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Prediction Hob 1.0
Xlogp 2.1
Molecular Formula C19H21NO5
Prediction Swissadme 0.0
Inchi Key IEDBNTAKVGBZEP-VMPITWQZSA-N
Fcsp3 0.2105263157894736
Logs -3.5
Rotatable Bond Count 7.0
Logd 2.676
Compound Name N-Trans-Sinapoyltyramine
Prediction Hob Swissadme 0.0
Exact Mass 343.142
Formal Charge 0.0
Monoisotopic Mass 343.142
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 343.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -3.8655498000000006
Inchi InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/b8-5+
Smiles COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NCCC2=CC=C(C=C2)O
Nring 2.0
Defined Bond Stereocenter Count 1.0