69797509 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 56 57 8 7 7 7 6 6 6 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 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 25 26 27 27 28 28 29 29 30 11 11 17 39 20 22 51 26 29 6 7 31 32 8 33 34 9 35 36 9 10 11 12 13 14 37 15 38 16 40 16 41 21 18 19 23 42 24 43 23 24 44 45 46 25 47 48 49 50 26 52 53 27 28 54 30 55 30 56 57 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 56 57 7.1962 5.4641 5.4641 2.866 5.8301 6.8301 5.5211 7.1391 6.3301 8.0902 6.3301 8.2981 8.8334 9.2492 9.7844 9.9923 5.4641 4.5981 6.3301 5.4641 10.9434 4.5981 4.5981 6.3301 4.5981 3.732 3.732 2.866 2 2 5.8949 5.2237 7.4366 6.7653 4.9547 5.2111 7.8374 8.7044 4.9272 9.3781 10.2452 4.0611 6.8671 10.7518 11.533 11.135 4.386 3.9875 4.0611 6.8671 6.001 4.8101 5.2087 4.269 2.866 1.4631 1.4631 2.2306 2.2306 -1.7694 -3.2694 5.2694 5.2694 4.3184 4.3184 3.7306 4.0094 2.7306 3.0312 4.6785 2.7222 4.3695 3.3913 1.2306 0.7306 0.7306 -0.7694 3.0823 -2.2694 -0.2694 -0.2694 -3.2694 -3.7694 -4.7694 -5.2694 -3.7694 -4.7694 5.886 5.3983 5.3983 5.886 4.5705 3.7814 2.6163 5.2849 2.5406 2.1157 4.7843 1.0406 1.0406 2.4926 2.8907 3.672 -1.6868 -2.3771 -0.5794 -0.5794 -2.0794 -3.852 -3.1618 -5.0794 -5.8894 -3.4594 -5.0794 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 10 10 12 13 14 15 17 17 18 19 20 20 26 27 28 29 26 29 12 13 14 15 16 16 18 19 23 24 23 24 27 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 585 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001000000003C608000000000000001D000001E00100000000C08C19E043EC092C81000A8033577540082802031022008D8A13864D80820F2C0D191842008609400C8C9071888C08E40008000000000008001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(p-tolyl)-N-[4-[2-(2-pyridyl)ethylamino]phenyl]cyclopentene-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylphenyl)-N-[4-[2-(2-pyridinyl)ethylamino]phenyl]-1-cyclopentenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylphenyl)-<I>N</I>-[4-(2-pyridin-2-ylethylamino)phenyl]cyclopentene-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]cyclopentene-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]cyclopentene-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(p-tolyl)-N-[4-[2-(2-pyridyl)ethylamino]phenyl]cyclopentene-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27N3O/c1-19-8-10-20(11-9-19)24-6-4-7-25(24)26(30)29-23-14-12-22(13-15-23)28-18-16-21-5-2-3-17-27-21/h2-3,5,8-15,17,28H,4,6-7,16,18H2,1H3,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UESGQXFSYVFKCK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.215412493 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H27N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=C(CCC2)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=C(CCC2)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.215412493 30 0 0 0 0 0 0 0 1 -1