60584129 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 49 50 51 52 53 54 8 8 8 7 6 6 6 6 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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 11 23 26 25 27 9 10 11 6 7 9 28 8 29 30 8 31 32 33 34 35 36 12 37 38 13 14 15 16 39 17 40 18 41 20 42 19 43 19 44 45 21 22 23 46 24 47 25 25 48 49 50 51 52 53 54 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 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 13 11 39 16 42 20 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 49 50 51 52 53 54 4.5981 2.866 4.5981 6.3301 5.4641 4.4982 5.2053 4.2394 6.3301 7.1962 5.4641 8.0622 5.4641 8.0622 8.9282 4.5981 8.9282 9.7942 9.7942 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 5.4641 5.3832 3.8993 4.6586 5.8042 5.0448 4.0789 3.6405 6.9407 6.5422 6.7976 7.5947 6.001 7.5252 8.9282 4.0611 8.9282 10.3312 10.3312 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 2.017 -2.983 -3.983 2.017 3.517 3.2582 4.483 4.2241 3.017 1.517 1.517 2.017 0.517 3.017 1.517 0.017 3.517 2.017 3.017 -0.983 -1.483 -1.483 -2.483 -2.483 -2.983 -2.483 -4.483 2.9023 3.0978 2.6593 4.6434 5.0818 4.823 4.0637 2.9094 3.5996 1.0421 1.0421 0.207 3.327 0.897 0.327 4.137 1.707 3.327 -1.173 -1.173 -2.793 -1.946 -2.173 -3.0199 -5.0199 -4.793 -3.946 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 17 18 20 20 21 22 23 24 14 15 17 18 19 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3000000000000000000000000000600000000000306000000000000000014000001E00000000000D04C198063206830004008802215210008208002020000888000E8CC80D262284B11B84302A64C6118AA98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-benzyl-N-(cyclobutylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(cyclobutylmethyl)-3-(3,4-dimethoxyphenyl)-N-(phenylmethyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-<I>N</I>-benzyl-<I>N</I>-(cyclobutylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-benzyl-N-(cyclobutylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(cyclobutylmethyl)-3-(3,4-dimethoxyphenyl)-N-(phenylmethyl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-benzyl-N-(cyclobutylmethyl)-3-(3,4-dimethoxyphenyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27NO3/c1-26-21-13-11-18(15-22(21)27-2)12-14-23(25)24(17-20-9-6-10-20)16-19-7-4-3-5-8-19/h3-5,7-8,11-15,20H,6,9-10,16-17H2,1-2H3/b14-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CUSPEIMQIPJTGP-WYMLVPIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.19909372 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=CC(=O)N(CC2CCC2)CC3=CC=CC=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)/C=C/C(=O)N(CC2CCC2)CC3=CC=CC=C3)OC 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 2021.05.07 365.19909372 27 0 0 0 1 1 0 0 1 -1