24879198 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 53 8 7 7 7 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 1 125 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 16 16 17 18 18 19 19 20 21 20 12 6 7 8 9 12 36 13 15 9 22 23 10 24 25 11 26 27 28 29 30 31 32 33 34 35 13 16 15 17 18 19 17 37 38 20 39 21 40 21 41 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 2 7.2622 10.7263 8.1282 5.5301 9.8602 11.5923 10.7263 8.9942 12.4583 11.5923 7.2622 6.3961 4.6641 4.6641 6.3961 5.5301 3.7702 3.7702 2.8641 2.8641 10.2588 9.4617 11.9908 11.1938 10.1157 10.5142 8.5957 9.3928 12.1483 12.9953 12.7683 11.2823 12.1292 11.9023 8.1282 6.9331 5.5301 3.7773 3.7773 2.3284 1.7568 -1.2673 -0.2673 0.2327 -0.2673 0.2327 0.2327 -1.2673 -0.2673 -0.2673 -1.7673 -0.2673 0.2327 1.2327 0.2327 1.2327 1.7327 1.7673 -0.302 1.2535 0.2119 0.7076 0.7076 0.7076 0.7076 -1.1597 -1.8499 -0.7423 -0.7423 -0.8043 -0.5773 0.2696 -2.3043 -2.0773 -1.2304 0.8527 1.5427 2.3527 2.3873 -0.922 -0.1002 8 8 8 8 8 8 8 8 8 8 8 5 5 13 14 14 14 15 16 18 19 20 13 15 16 15 17 18 19 17 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 336 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000002000000000000000000000000000000003C4000000000000000B1F000001E00300000000C08C39E0432C0F3C81000A803257254008280202702200898A1B864D80860F2C095B1942108609600C8C9871888808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-6-(125I)iodanyl-quinoline-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-6-(125I)iodanyl-2-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(diethylamino)ethyl]-6-(<SUP>125</SUP>I)iodanylquinoline-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-6-(125I)iodanylquinoline-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-6-(125I)iodanyl-quinoline-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-6-(125I)iodanyl-quinaldamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20IN3O/c1-3-20(4-2)10-9-18-16(21)15-7-5-12-11-13(17)6-8-14(12)19-15/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)/i17-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KMRPSAKLULLHHS-QZIRHQCUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.06527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20IN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC(=O)C1=NC2=C(C=C1)C=C(C=C2)I SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC(=O)C1=NC2=C(C=C1)C=C(C=C2)[125I] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 45.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.06527 21 0 0 0 0 0 0 1 1 -1