69800174 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 58 59 60 61 62 63 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 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 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 25 26 26 26 27 27 27 28 29 29 30 30 31 31 32 13 13 19 45 23 26 57 28 31 6 7 33 34 8 35 36 9 37 38 10 39 40 11 41 42 11 12 13 14 15 16 43 17 44 18 46 18 47 22 20 21 24 48 25 49 50 51 52 24 25 53 54 27 55 56 28 58 59 29 30 60 32 61 32 62 63 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 1 1 1 2 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 58 59 60 61 62 63 5.6906 5.6906 9.6906 11.1906 2 2 2.7818 2.7818 3.7568 3.7568 4.1906 4.3802 5.1906 5.3691 4.0149 5.9926 4.6384 5.6272 6.6906 7.1906 7.1906 6.2507 8.6906 8.1906 8.1906 10.1906 11.1906 11.6906 12.6906 13.1906 11.6906 12.6906 1.731 1.3955 1.3955 1.731 3.0508 2.2971 2.2971 3.0508 4.3612 3.7568 5.5956 3.4018 5.3806 6.6056 4.4119 6.8806 6.8806 5.766 6.6373 6.7354 8.5006 8.5006 10.2983 9.608 10.0006 11.083 11.7733 13.0006 13.8106 11.3806 13.0006 -1.0169 0.7151 0.7151 3.3132 0.3491 -0.6509 0.9726 -1.2744 0.7501 -1.0519 -0.1509 -1.8337 -0.1509 -1.6847 -2.7646 -2.4665 -3.5464 -3.3974 0.7151 -0.1509 1.5811 -4.1792 0.7151 -0.1509 1.5811 1.5811 1.5811 2.4472 2.4472 3.3132 4.1792 4.1792 0.9077 0.2111 -0.513 -1.2095 1.5312 1.3591 -1.661 -1.833 0.888 1.37 -1.1075 -2.857 1.2521 -2.3741 -4.1236 -0.6879 2.1181 -4.5658 -4.664 -3.7926 -0.6879 2.1181 2.1917 1.7932 0.1782 0.9706 1.3691 1.9102 3.3132 4.7162 4.7162 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 12 12 14 15 16 17 19 19 20 21 23 23 28 29 30 31 28 31 14 15 16 17 18 18 20 21 24 25 24 25 29 30 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 614 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 00000371E07B20000000000000000000000000000000000000003C608000040000000001D000001E00100000000C08C19E043EC092C81000A8033577540082802031022008D8A13864D80820F2C0D191842008609400C8C9071888C08E40008000000000008001000000000000000000000000 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]cycloheptene-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-cycloheptenecarboxamide 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]cycloheptene-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]cycloheptene-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]cycloheptene-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]cycloheptene-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H31N3O/c1-21-10-12-22(13-11-21)26-8-3-2-4-9-27(26)28(32)31-25-16-14-24(15-17-25)30-20-18-23-7-5-6-19-29-23/h5-7,10-17,19,30H,2-4,8-9,18,20H2,1H3,(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GPZHRWXGKDEXFY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.246712621 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H31N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=C(CCCCC2)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(CCCCC2)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 2021.10.14 425.246712621 32 0 0 0 0 0 0 0 1 -1