61030629 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 8 8 7 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 8 10 20 7 9 25 9 19 15 33 34 20 35 36 8 21 22 23 24 11 13 14 12 26 16 20 15 27 17 28 18 19 29 18 30 31 32 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 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 4.5981 6.3301 5.4641 7.1962 2.866 8.0622 5.4641 4.5981 6.3301 3.732 6.3301 7.1962 3.732 2.866 2.866 8.0622 2 2 8.0622 7.1962 5.6762 6.0747 4.386 3.9875 4.9272 5.7932 4.269 2.866 8.5991 1.4631 1.4631 8.5991 2.3291 3.403 8.0622 8.5991 -1.655 4.345 0.845 0.845 -4.655 4.345 -0.155 -0.655 1.345 -2.155 2.345 2.845 -3.155 -1.655 -3.655 2.345 -2.155 -3.155 1.345 3.845 -0.7376 -0.0473 -0.0724 -0.7627 1.155 2.655 -3.465 -1.035 2.655 -1.845 -3.465 1.035 -4.965 -4.965 4.965 4.035 8 8 8 8 8 8 8 8 8 8 8 8 4 4 9 10 10 11 12 13 14 15 16 17 9 19 11 13 14 12 16 15 17 18 19 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 314 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E073B0000000000000000000000000000000000000003C400000000000000001C000001E00100000000C0CE19A063DF692C81400A8023777740082882935222009D8A13E6CD88E2672C4BD9B873928EED01BD8E9A79450010A00000002000000000000000400000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-aminophenoxy)ethylamino]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-aminophenoxy)ethylamino]-4-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-aminophenoxy)ethylamino]pyridine-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-aminophenoxy)ethylamino]pyridine-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-azanylphenoxy)ethylamino]pyridine-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(3-aminophenoxy)ethylamino]isonicotinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H16N4O2/c15-11-2-1-3-12(9-11)20-7-6-18-13-8-10(14(16)19)4-5-17-13/h1-5,8-9H,6-7,15H2,(H2,16,19)(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WIJVRGHSNYIKMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.12732577 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H16N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)OCCNC2=NC=CC(=C2)C(=O)N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)OCCNC2=NC=CC(=C2)C(=O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.12732577 20 0 0 0 0 0 0 0 1 -1