56944106 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 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 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 15 6 7 10 8 9 11 12 15 19 19 22 8 27 28 9 29 30 31 32 33 34 12 35 36 13 14 37 38 16 17 18 39 20 21 40 41 42 43 21 45 44 22 23 46 24 25 47 26 48 26 49 50 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 44 45 46 47 48 49 50 4.666 8.1301 9.8622 5.5321 4.666 8.1301 8.9962 8.9962 9.8622 7.2641 10.7282 6.3981 10.7282 11.5942 4.666 11.5942 9.8622 12.4603 5.5321 3.8 12.4603 3.8 2.9061 2.9061 2 2 7.5196 7.9181 9.3947 8.5976 8.5976 9.3947 10.4728 10.0742 7.6626 6.8656 5.9996 6.7966 11.5942 11.5942 9.5522 9.3252 10.1722 6.069 12.9972 12.9972 2.9132 2.9132 1.4643 1.4643 -0.5173 0.4827 -0.5173 0.9827 2.4827 -0.5173 0.9827 -1.0173 0.4827 0.9827 -1.0173 0.4827 -2.0173 -0.5173 0.4827 -2.5173 -2.5173 -1.0173 1.9827 0.9827 -2.0173 1.9827 0.448 2.5173 0.9619 2.0035 -0.4097 -1.0999 1.4576 1.4576 -1.4923 -1.4923 0.375 1.0653 1.4576 1.4576 0.0077 0.0077 0.1027 -3.1373 -1.9804 -2.8273 -3.0543 2.2927 -0.7073 -2.3273 -0.172 3.1373 0.6498 2.3156 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 11 11 13 14 15 16 18 20 20 22 23 24 25 15 19 19 22 13 14 16 18 20 21 21 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 514 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA0000000000000000000000000000000000000003C6081000000000000814000001E00000000000C08C1980433C083000000A802255374008200012502000988010864C808603AC0DD91942188608600C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-(o-tolyl)piperazin-1-yl]ethyl]quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-(2-methylphenyl)-1-piperazinyl]ethyl]-4-quinazolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-(o-tolyl)piperazino]ethyl]quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24N4O/c1-17-6-2-5-9-20(17)24-13-10-23(11-14-24)12-15-25-16-22-19-8-4-3-7-18(19)21(25)26/h2-9,16H,10-15H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NXGREHKFLHLMHZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.19501140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H24N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1N2CCN(CC2)CCN3C=NC4=CC=CC=C4C3=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1N2CCN(CC2)CCN3C=NC4=CC=CC=C4C3=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 39.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.19501140 26 0 0 0 0 0 0 0 1 -1