69230403 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 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 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 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 16 6 9 32 16 17 39 21 27 20 48 49 7 28 29 8 18 11 12 13 30 31 14 15 16 14 33 15 34 19 21 35 36 20 22 37 38 24 40 23 41 25 42 26 43 27 44 26 45 46 47 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 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 3.732 3.732 5.4641 3.732 7.1962 3.732 4.5981 4.5981 2.866 4.5981 5.4641 3.732 2.866 5.4641 3.732 4.5981 5.4641 5.4641 2 6.3301 3.732 4.5981 6.3301 2 4.5981 5.4641 2.866 3.52 3.1215 2.654 2.2554 4.269 6.001 3.1951 6.001 3.1951 5.4641 6.001 6.001 1.4631 4.269 4.0611 6.8671 1.4631 4.0611 5.4641 2.866 7.7331 7.1962 3.25 -2.75 3.25 -5.75 4.25 -1.75 -1.25 -0.25 -3.25 1.75 0.25 0.25 -4.25 1.25 1.25 2.75 4.25 -1.75 -4.75 4.75 -4.75 4.75 5.75 -5.75 5.75 6.25 -6.25 -1.1674 -1.8577 -2.6674 -3.3577 -3.06 -0.06 -0.06 1.56 1.56 -2.37 -1.44 2.94 -4.44 -4.44 4.44 6.06 -6.06 6.06 6.87 -6.87 4.56 3.63 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 8 10 10 11 12 13 13 17 17 19 20 22 23 24 25 21 27 11 12 14 15 14 15 19 21 20 22 24 23 25 26 27 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 487 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19A043CC092C81000A8023577540082802035022008D8A13874D80860F2C0D591942108609400C8C9871888C08E40000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-4-[1-[(3-pyridylmethylamino)methyl]vinyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-4-[3-(3-pyridinylmethylamino)prop-1-en-2-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2-aminophenyl)-4-[3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-4-[3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-4-[3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-4-[1-[(3-pyridylmethylamino)methyl]vinyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H22N4O/c1-16(13-25-15-17-5-4-12-24-14-17)18-8-10-19(11-9-18)22(27)26-21-7-3-2-6-20(21)23/h2-12,14,25H,1,13,15,23H2,(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UHPZIWSYZIIXPP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.17936134 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H22N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=C(CNCC1=CN=CC=C1)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=C(CNCC1=CN=CC=C1)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.17936134 27 0 0 0 0 0 0 0 1 -1