67126017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 12 20 23 21 23 5 11 12 6 7 24 8 25 26 9 27 28 10 29 30 10 31 32 33 34 13 14 35 15 36 37 38 39 40 41 16 42 17 43 18 19 20 44 22 45 21 22 46 47 48 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 15 12 42 16 43 17 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5.4641 10.7404 10.7404 4.5981 3.732 3.732 2.866 2.866 2 2 4.5981 5.4641 3.732 5.4641 6.3301 7.1962 8.0622 8.9282 8.0622 9.7942 9.7942 8.9282 11.3241 3.732 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 5.135 3.422 3.1951 4.042 5.1541 6.001 5.7741 6.3301 7.1962 8.9282 7.5252 8.9282 11.7849 11.7849 1.25 0.0547 -1.5547 -0.25 0.25 1.25 -0.25 1.75 0.25 1.25 -1.25 0.25 -1.75 -1.75 -0.25 0.25 -0.25 0.25 -1.25 -0.25 -1.25 -1.75 -0.75 -0.37 1.1423 1.8326 -0.7249 -0.7249 2.225 2.225 0.3577 -0.3326 1.8326 1.1423 -0.94 -1.2131 -2.06 -2.2869 -2.2869 -2.06 -1.2131 -0.87 0.87 0.87 -1.56 -2.37 -1.1647 -0.3353 8 8 8 8 8 8 17 17 18 19 20 21 18 19 20 22 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 428 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3000000000000000000000000000000120000000306000000000000048010000001E00000000000C2CC19807320E830004008802215210008208002020000888000E88C81D262284B11AA4302224C6118EA98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-isopropyl-prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-propan-2-yl-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-(1,3-benzodioxol-5-yl)-<I>N</I>-cyclohexyl-<I>N</I>-propan-2-ylprop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-propan-2-ylprop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-propan-2-yl-prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-isopropyl-acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H25NO3/c1-14(2)20(16-6-4-3-5-7-16)19(21)11-9-15-8-10-17-18(12-15)23-13-22-17/h8-12,14,16H,3-7,13H2,1-2H3/b11-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JYKIKUSMJXVTAP-PKNBQFBNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.18344366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H25NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(C1CCCCC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(C1CCCCC1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.18344366 23 0 0 0 1 1 0 0 1 -1