70630529 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 55 8 8 8 8 8 7 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 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 19 22 25 54 26 55 25 26 14 20 21 8 9 12 13 10 27 28 11 29 30 11 31 32 33 34 14 35 36 15 16 37 38 17 39 18 40 19 41 19 42 43 44 45 46 47 48 49 50 51 24 25 52 26 53 1 1 1 1 1 1 2 2 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 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 23 25 52 24 53 26 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 55 3.8492 0.6972 5.0274 1.5632 4.1613 1.2039 3.8492 4.8492 3.5401 5.1582 4.3492 2.8981 3.8492 2.155 4.7152 2.9831 4.7152 2.9831 3.8492 0.4608 0.996 4.7152 2.4293 3.2953 1.5632 4.1613 4.7843 5.4556 3.2301 2.9737 5.7246 5.4682 4.764 3.9343 2.4095 3.1892 2.6435 1.8639 5.2521 2.4462 5.2521 2.4462 0.8756 0 0.0459 0.3895 0.8671 1.6024 4.4052 5.2521 5.0252 2.4293 3.2953 0.1603 5.5643 1.0369 10.5365 10.0365 9.0365 11.5365 5.088 5.0369 5.0369 5.988 5.988 6.5758 4.7279 4.0369 5.397 3.5369 3.5369 2.5369 2.5369 2.0369 5.7572 4.1099 0.5369 10.5365 10.0365 10.0365 10.5365 4.4203 4.908 6.5249 5.7358 5.7358 6.5249 7.0365 7.0365 4.3462 4.1805 5.7788 5.9445 3.8469 3.8469 2.2269 2.2269 6.2179 6.172 5.2964 4.2388 3.5034 3.981 0 0.2269 1.0739 11.1565 9.4165 10.2265 10.3465 8 8 8 8 8 8 13 13 15 16 17 18 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 357 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000000000000180000000300000000000000000010000001E00000800000E04C19806320E83000600880220D208000208002020000888000E08C80C262284B11A84302024C01108B98790C0F00FA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 fumaric acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-butenedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-<I>N</I>,<I>N</I>-dimethylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 fumaric acid;2-[1-(4-methoxyphenyl)cyclopentyl]ethyl-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H25NO.C4H4O4/c1-17(2)13-12-16(10-4-5-11-16)14-6-8-15(18-3)9-7-14;5-3(6)1-2-4(7)8/h6-9H,4-5,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PAEXKCLJTIPCIW-WLHGVMLRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.20457303 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H29NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCC1(CCCC1)C2=CC=C(C=C2)OC.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCC1(CCCC1)C2=CC=C(C=C2)OC.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.20457303 26 0 0 0 1 1 0 0 2 -1