69761001 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 8 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 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 20 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 19 19 21 55 24 25 5 6 8 9 7 30 31 10 11 12 32 33 34 35 36 37 38 39 15 40 16 41 18 42 43 14 15 16 17 19 44 45 46 20 47 48 49 50 51 52 53 54 22 24 23 56 25 26 57 27 28 58 29 59 29 60 61 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 14 13 17 19 44 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 7.2641 6.3981 4.666 11.5942 12.4603 10.7282 13.3263 12.0942 11.0942 9.8622 10.7282 14.1923 8.9962 8.1301 8.9962 9.8622 8.1301 15.0583 7.2641 8.9962 5.5321 4.666 3.8 5.5321 3.8 2.9061 2.9061 2 2 12.0617 12.8588 13.7248 12.9278 12.6312 12.4042 11.5573 10.5573 10.7842 11.6312 9.8622 11.2651 13.7938 14.5908 7.5932 8.4592 9.8622 7.9181 7.5196 15.3683 15.5953 14.7483 9.3062 9.5331 8.6862 6.3981 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -0.817 0.683 -1.317 -1.317 -1.817 -0.817 -1.317 -0.451 -2.183 -1.317 0.183 -1.817 0.183 0.683 -0.817 0.683 1.683 -1.317 0.183 2.183 0.183 0.683 0.183 -0.817 -0.817 0.7177 -1.3516 0.2038 -0.8378 -2.2919 -2.2919 -0.842 -0.842 -0.761 0.086 -0.141 -1.873 -2.72 -2.493 -1.937 0.493 -2.2919 -2.2919 0.993 -1.127 1.303 2.2656 1.5754 -1.8539 -1.007 -0.7801 1.6461 2.493 2.72 1.303 1.303 -1.127 1.3376 -1.9716 0.5159 -1.1499 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 3 3 6 6 10 11 13 13 14 21 21 22 23 23 25 26 27 28 24 25 10 11 15 16 15 16 17 22 24 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000F08C19E043EC0F2C81000A8033577540082802031122008D8213874980860F2C09591942008609400C8C8071888C08FC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(1,1-dimethylpentyl)phenyl]-N-(3-quinolyl)butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methylhexan-2-yl)phenyl]-N-(3-quinolinyl)butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methylhexan-2-yl)phenyl]-<I>N</I>-quinolin-3-ylbutanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methylhexan-2-yl)phenyl]-N-quinolin-3-ylbutanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methylhexan-2-yl)phenyl]-N-quinolin-3-yl-butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(1,1-dimethylpentyl)phenyl]-N-(3-quinolyl)butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H32N2O/c1-5-7-16-26(3,4)21-14-12-19(13-15-21)23(6-2)25(29)28-22-17-20-10-8-9-11-24(20)27-18-22/h8-15,17-18,23H,5-7,16H2,1-4H3,(H,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XODORSFBPJQBCK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.251463648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H32N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C)(C)C1=CC=C(C=C1)C(CC)C(=O)NC2=CC3=CC=CC=C3N=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C)(C)C1=CC=C(C=C1)C(CC)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 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.251463648 29 1 0 1 0 0 0 0 1 -1