12332651 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 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 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 24 10 5 9 10 6 7 31 5 12 6 25 26 8 27 28 13 29 30 14 15 11 12 16 17 18 32 33 19 20 21 34 22 35 23 36 37 38 39 24 40 41 42 43 24 44 23 45 46 47 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 37 38 39 40 41 42 43 44 45 46 47 4.666 5.5321 6.3981 4.666 5.5321 6.3981 7.2641 7.2641 6.3981 4.666 3.8 3.8 8.1301 6.3981 7.2641 2.9061 2.9061 8.1301 7.2641 5.5321 8.1301 2 2 8.1301 6.6101 7.0087 7.4762 7.8747 7.0521 6.6535 5.8612 8.3422 8.7407 7.2641 2.9132 2.9132 8.7501 8.1301 7.5101 7.2641 5.2221 4.9951 5.8421 8.6671 1.4643 1.4643 8.6671 -3.25 -1.75 0.75 -0.25 -0.75 -0.25 1.25 2.25 -2.25 -2.25 -1.75 -0.75 2.75 -3.25 -1.75 -2.2847 -0.2153 3.75 -3.75 -3.75 -2.25 -1.7708 -0.7292 -3.25 -0.8326 -0.1423 0.6674 1.3577 2.8326 2.1423 1.06 2.1674 2.8577 -1.13 -2.9046 0.4046 3.75 4.37 3.75 -4.37 -3.2131 -4.06 -4.2869 -1.94 -2.0829 -0.4171 -3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 9 9 10 11 11 12 14 15 16 17 19 21 22 5 10 5 12 14 15 11 12 16 17 19 21 22 23 24 24 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 462 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 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00100000000C08C1980433C083C00000A802277274008200012502000988811864C808603AC0DD91942188609400C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(butylaminomethyl)-3-(o-tolyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(butylaminomethyl)-3-(2-methylphenyl)-4-quinazolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(butylaminomethyl)-3-(2-methylphenyl)quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(butylaminomethyl)-3-(2-methylphenyl)quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(butylaminomethyl)-3-(2-methylphenyl)quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(butylaminomethyl)-3-(o-tolyl)quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H23N3O/c1-3-4-13-21-14-19-22-17-11-7-6-10-16(17)20(24)23(19)18-12-8-5-9-15(18)2/h5-12,21H,3-4,13-14H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WFEJJTPCDPBXEE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.184112366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H23N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.184112366 24 0 0 0 0 0 0 0 1 -1