66816023 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 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 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 20 20 21 21 21 22 23 24 25 25 26 26 27 27 28 19 11 12 42 19 20 49 23 24 6 7 11 29 8 30 31 9 32 33 10 34 35 10 36 37 38 39 40 41 13 14 16 43 17 44 16 17 18 45 46 19 47 48 22 24 22 23 25 50 26 51 27 52 28 53 28 54 55 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 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 7.2641 11.5942 6.3981 4.666 13.3263 13.3263 14.1923 14.1923 15.0583 15.0583 12.4603 10.7282 9.8622 10.7282 8.9962 8.9962 9.8622 8.1301 7.2641 5.5321 3.8 4.666 3.8 5.5321 2.9061 2.9061 2 2 12.7894 12.7157 13.1142 14.5908 13.7938 13.7938 14.5908 15.6689 15.2704 15.2704 15.6689 12.8588 12.0617 11.5942 9.8622 11.2651 8.4592 9.8622 8.5287 7.7316 6.3981 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -0.06 -0.56 1.44 -0.56 -0.56 -1.56 -0.06 -2.06 -0.56 -1.56 -0.06 -0.06 -0.56 0.94 0.94 -0.06 1.44 1.44 0.94 0.94 0.94 1.44 -0.06 -0.06 1.4747 -0.5947 0.9608 -0.0808 -0.87 -1.4523 -2.1426 0.4149 0.4149 -2.5349 -2.5349 -0.6677 0.0226 -2.1426 -1.4523 0.4149 0.4149 -1.18 -1.18 1.25 -0.37 2.06 1.915 1.915 2.06 2.06 -0.37 2.0946 -1.2146 1.2729 -0.3929 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 20 20 21 21 21 23 25 26 27 23 24 13 14 16 17 16 17 22 24 22 23 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000D08C19E043CC0F2C81000A8033577540082802031122008D8A13874980860F2C09591942008609400C8C8071888808E08000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclohexylmethylamino)phenyl]-<I>N</I>-quinolin-3-ylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-yl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27N3O/c28-24(27-22-15-20-8-4-5-9-23(20)26-17-22)14-18-10-12-21(13-11-18)25-16-19-6-2-1-3-7-19/h4-5,8-13,15,17,19,25H,1-3,6-7,14,16H2,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SUDWGVAKSMCNKU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.215412493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)CNC2=CC=C(C=C2)CC(=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)CC(=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 2021.05.07 373.215412493 28 0 0 0 0 0 0 0 1 -1