69896118 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 53 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 20 16 6 8 30 10 16 35 9 19 7 26 27 9 28 29 11 12 15 13 14 13 31 14 32 33 34 18 36 17 20 21 22 37 22 38 23 24 39 40 25 41 25 42 43 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 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 8.0622 7.1962 5.4641 5.4641 3.732 4.5981 4.5981 5.4641 3.732 5.4641 4.5981 6.3301 4.5981 6.3301 2.866 6.3301 6.3301 2 2.866 7.1962 5.4641 2 7.1962 5.4641 6.3301 4.386 3.9875 4.8101 5.2087 6.001 4.0611 6.8671 4.0611 6.8671 4.9272 2.866 1.4631 2.866 4.9272 1.4631 7.7331 4.9272 6.3301 3.5 2 -2 2 -5 -2.5 -3.5 -1 -4 1 -0.5 -0.5 0.5 0.5 -3.5 2.5 3.5 -4 -5.5 4 4 -5 5 5 5.5 -1.9174 -2.6077 -4.0826 -3.3923 -2.31 -0.81 -0.81 0.81 0.81 2.31 -2.88 -3.69 -6.12 3.69 -5.31 5.31 5.31 6.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 9 10 10 11 12 15 17 17 18 19 20 21 23 24 9 19 11 12 15 13 14 13 14 18 20 21 22 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 412 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000002000000000000000000000000000000003C608000000000000001D000001E00300000000C08C39E043CC092C81000A8033577540082802035022008D8A13864D80820F2C0D591842108609400C8C9871888008E00008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-iodo-N-[4-[2-(2-pyridyl)ethylamino]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-iodo-N-[4-[2-(2-pyridinyl)ethylamino]phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-iodo-<I>N</I>-[4-(2-pyridin-2-ylethylamino)phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-iodo-N-[4-(2-pyridin-2-ylethylamino)phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-iodanyl-N-[4-(2-pyridin-2-ylethylamino)phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-iodo-N-[4-[2-(2-pyridyl)ethylamino]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18IN3O/c21-19-7-2-1-6-18(19)20(25)24-17-10-8-16(9-11-17)23-14-12-15-5-3-4-13-22-15/h1-11,13,23H,12,14H2,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKQJDTHRBBCYTD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.04946 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18IN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NCCC3=CC=CC=N3)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NCCC3=CC=CC=N3)I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.04946 25 0 0 0 0 0 0 0 1 -1