70875551 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 8 8 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 13 15 6 7 11 12 19 39 24 27 48 8 29 30 9 31 32 10 33 34 10 35 36 37 38 12 13 15 14 16 17 16 18 20 40 21 41 22 23 21 42 43 25 44 26 45 25 26 46 47 28 49 50 51 52 53 2 2 1 1 1 1 1 1 1 1 1 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 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 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 50 51 52 53 5.4641 5.4641 3.732 3.732 3.732 3.732 2.866 2.866 2 2 4.5981 4.5981 5.4641 6.3301 5.4641 6.3301 7.2241 7.2241 3.732 8.1301 8.1301 2.866 4.5981 3.732 2.866 4.5981 2.866 2.866 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 3.1951 7.2169 7.2169 8.6659 8.6659 2.3291 5.135 2.3291 5.135 4.269 2.654 2.2554 2.246 2.866 3.486 4 -0 3 1 -3 4 2.5 4.5 3 4 2.5 1.5 3 2.5 1 1.5 3.0347 0.9653 -0 2.5208 1.4792 -0.5 -0.5 -2 -1.5 -1.5 -3.5 -4.5 3.8923 4.5826 2.025 2.025 4.975 4.975 3.1077 2.4174 4.5826 3.8923 1.31 3.6546 0.3454 2.8329 1.1671 -0.19 -0.19 -1.81 -1.81 -3.31 -2.9174 -3.6077 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 18 19 19 20 22 23 24 24 16 17 18 20 21 22 23 21 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 615 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C6081000000000000814000001E00100000000C0CC1980432C083C000008802A45240008200002502000888818864C8082032C095B1842108609000C8C9C71989808E80008000001000000001000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(ethylamino)anilino]-3-(1-piperidyl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(ethylamino)anilino]-3-(1-piperidinyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(ethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(ethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(ethylamino)phenyl]amino]-3-piperidin-1-yl-naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(ethylamino)anilino]-3-piperidino-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O2/c1-2-24-16-10-12-17(13-11-16)25-20-21(26-14-6-3-7-15-26)23(28)19-9-5-4-8-18(19)22(20)27/h4-5,8-13,24-25H,2-3,6-7,14-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CJYUOWXSIVPVTJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.19467705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.19467705 28 0 0 0 0 0 0 0 1 -1