66815589 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 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 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 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18 19 19 19 21 21 22 22 22 23 24 25 26 26 27 27 28 28 29 20 11 12 43 20 21 52 24 25 6 7 11 30 8 31 32 9 33 34 10 35 36 10 37 38 39 40 41 42 13 14 16 44 17 45 16 17 18 46 47 19 48 49 20 50 51 23 25 23 24 26 53 27 54 28 55 29 56 29 57 58 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 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 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 7.2641 12.4603 6.3981 4.666 14.1923 15.0583 14.1923 15.9244 15.0583 15.9244 13.3263 11.5942 11.5942 10.7282 9.8622 10.7282 9.8622 8.9962 8.1301 7.2641 5.5321 3.8 4.666 3.8 5.5321 2.9061 2.9061 2 2 13.6554 14.6598 15.4569 13.9803 13.5817 16.1364 16.5349 15.4569 14.6598 16.5349 16.1364 12.9278 13.7248 12.4603 12.1312 10.7282 10.7282 9.3252 8.5976 9.3947 8.5287 7.7316 6.3981 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -1.9827 1.0173 -0.4827 -2.4827 1.0173 0.5173 2.0173 1.0173 2.5173 2.0173 0.5173 0.5173 -0.4827 1.0173 -0.4827 -0.9827 0.5173 -0.9827 -0.4827 -0.9827 -0.9827 -0.9827 -0.4827 -1.9827 -1.9827 -0.448 -2.5173 -0.9619 -2.0035 1.3273 0.0424 0.0424 2.5999 1.9097 0.4347 1.125 2.9923 2.9923 1.9097 2.5999 0.0424 0.0424 1.6373 -0.7927 1.6373 -1.6027 0.8273 -1.4576 -1.4576 -0.0077 -0.0077 0.1373 0.1373 -2.2927 0.172 -3.1373 -0.6498 -2.3156 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 12 12 13 14 15 15 21 21 22 22 22 24 26 27 28 24 25 13 14 16 17 16 17 23 25 23 24 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 496 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 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 00000371E07B20000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000D08C19E043CC0F2C81000A8033577540082802031122008D8A13874980860F2C09191942008609400C8C8071888808E08000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolinyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(cyclohexylmethylamino)phenyl]-<I>N</I>-quinolin-3-ylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-yl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29N3O/c29-25(28-23-16-21-8-4-5-9-24(21)27-18-23)15-12-19-10-13-22(14-11-19)26-17-20-6-2-1-3-7-20/h4-5,8-11,13-14,16,18,20,26H,1-3,6-7,12,15,17H2,(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YINGTUZAGKTKMD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.231062557 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)CNC2=CC=C(C=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)CNC2=CC=C(C=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.231062557 29 0 0 0 0 0 0 0 1 -1