53180926 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 23 23 23 24 24 25 26 26 27 27 28 28 29 30 30 30 31 31 31 22 25 30 8 9 12 7 10 39 12 20 22 23 48 8 11 32 33 34 10 35 36 37 38 13 14 15 17 40 18 41 16 42 21 22 19 43 19 44 45 21 46 47 24 49 50 25 26 27 28 51 29 52 29 53 54 31 55 56 57 58 59 2 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 7 4 8 11 32 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 5.4641 3.732 8.0622 8.0622 8.9282 6.3301 7.1962 7.1962 8.9282 8.9282 6.3301 8.0622 5.4641 6.3301 7.1962 7.1962 4.5981 5.4641 4.5981 8.9282 8.0622 6.3301 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 5.4641 2.866 2 6.6592 6.5856 6.9841 9.1403 9.5388 9.5388 9.1403 8.0622 5.4641 6.8671 6.6592 4.0611 5.4641 4.0611 9.4651 8.0622 6.8671 5.252 4.8535 6.8671 4.0611 6.8671 5.4641 2.4675 3.2646 2.31 1.4631 1.69 -0.5 -3.5 2 4 0.5 -2 3.5 2.5 2.5 3.5 4 1 3.5 5 0.5 -0.5 4 5.5 5 -0.5 -1 -1 -2.5 -3.5 -4 -4 -5 -5 -5.5 -4 -3.5 3.19 2.6077 1.9174 1.9174 2.6077 3.3923 4.0826 4.62 2.88 5.31 0.81 3.69 6.12 5.31 -0.81 -1.62 -2.31 -1.9174 -2.6077 -3.69 -5.31 -5.31 -6.12 -4.475 -4.475 -2.9631 -3.19 -4.0369 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 11 11 12 13 14 15 16 17 18 20 24 24 25 26 27 28 12 20 11 13 14 15 17 18 16 21 19 19 21 25 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 2021.05.07 554 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07BB0000000000000000000000000000000000000003C788100000000000001D000001E00100000000C2CE19A063FB693C81400A8023377740082882935222009D8A13E6CD88C6672C4BD9B963928EED613C8E9A794C0A00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-ethoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-ethoxyphenyl)methyl]-2-(3-phenyl-1-piperazinyl)-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2-ethoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-ethoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-ethoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-ethoxybenzyl)-2-(3-phenylpiperazino)isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H28N4O2/c1-2-31-23-11-7-6-10-21(23)17-28-25(30)20-12-13-27-24(16-20)29-15-14-26-22(18-29)19-8-4-3-5-9-19/h3-13,16,22,26H,2,14-15,17-18H2,1H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BKNDKVDDVJZZDY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.22122615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H28N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1CNC(=O)C2=CC(=NC=C2)N3CCNC(C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1CNC(=O)C2=CC(=NC=C2)N3CCNC(C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.22122615 31 1 0 1 0 0 0 0 1 -1