69345560 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 10 10 11 11 12 12 14 14 14 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 9 13 9 12 28 18 19 13 39 40 7 8 9 25 13 26 27 10 11 16 29 17 30 15 19 15 18 21 31 20 32 20 33 22 34 35 23 36 24 37 24 38 41 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 6 7 8 9 25 3 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 7.2641 9.8622 6.3981 4.666 8.9962 8.1301 8.1301 8.9962 7.2641 8.9962 9.8622 5.5321 8.9962 3.8 4.666 9.8622 10.7282 3.8 5.5321 10.7282 2.9061 2.9061 2 2 7.5932 7.9181 7.5196 6.3981 8.4592 9.8622 4.666 9.8622 11.2651 6.069 11.2651 2.9132 2.9132 1.4643 9.5331 8.4592 1.4643 -1.8877 0.6123 -0.3877 -2.3877 2.1123 -0.3877 0.6123 -0.8877 -0.8877 -1.8877 -0.3877 -0.8877 1.1123 -0.8877 -0.3877 -2.3877 -0.8877 -1.8877 -1.8877 -1.8877 -0.353 -2.4223 -0.8669 -1.9085 -0.0777 1.1949 0.5047 0.2323 -2.1977 0.2323 0.2323 -3.0077 -0.5777 -2.1977 -2.1977 0.267 -3.0423 -0.5548 2.4223 2.4223 -2.2205 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 8 8 10 11 12 12 14 14 14 16 17 18 21 22 23 18 19 7 10 11 16 17 15 19 15 18 21 20 20 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000D08C19E043CC0F2C81000A8033577540082802031122008D8213874980860F2C09591942008609400C8C8071D88C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-N-(3-quinolyl)butanediamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-N-(3-quinolinyl)butanediamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-<I>N</I>-quinolin-3-ylbutanediamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-N-quinolin-3-ylbutanediamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-N-quinolin-3-yl-butanediamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenyl-N-(3-quinolyl)succinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H17N3O2/c20-18(23)11-16(13-6-2-1-3-7-13)19(24)22-15-10-14-8-4-5-9-17(14)21-12-15/h1-10,12,16H,11H2,(H2,20,23)(H,22,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KJSHHHZVUNSTAW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(CC(=O)N)C(=O)NC2=CC3=CC=CC=C3N=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(CC(=O)N)C(=O)NC2=CC3=CC=CC=C3N=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 85.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.132076794 24 1 0 1 0 0 0 0 1 -1