69970938 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 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 12 6 8 33 9 12 14 9 13 6 7 25 26 27 28 10 29 30 9 31 32 15 34 35 12 13 16 17 18 19 36 37 38 20 39 21 40 22 41 23 42 21 43 44 24 45 24 46 47 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 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 4.666 6.3981 5.5321 4.666 7.2641 7.2641 8.1301 6.3981 5.5321 8.1301 3.8 4.666 3.8 6.3981 8.9962 2.9061 2.9061 6.3981 7.2641 2 2 7.2641 8.1301 8.1301 7.0521 6.6535 7.4762 7.8747 8.3422 8.7407 6.6101 7.0087 5.8612 7.9181 7.5196 9.3062 9.5331 8.6862 2.9132 2.9132 5.8612 7.2641 1.4643 1.4643 7.2641 8.6671 8.6671 -3.5 0.5 -2 -0.5 2 1 2.5 -0.5 -1 3.5 -2 -2.5 -1 -2.5 4 -2.5347 -0.4653 -3.5 -2 -2.0208 -0.9792 -4 -2.5 -3.5 2.5826 1.8923 0.4174 1.1077 1.9174 2.6077 -1.0826 -0.3923 0.81 4.0826 3.3923 3.4631 4.31 4.5369 -3.1546 0.1546 -3.81 -1.38 -2.3329 -0.6671 -4.62 -2.19 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 11 11 11 13 14 14 16 17 18 19 20 22 23 9 12 9 13 12 13 16 17 18 19 20 21 22 23 21 24 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 442 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 7 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-[(pentylamino)methyl]-3-phenyl-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(pentylamino)methyl]-3-phenyl-4-quinazolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(pentylamino)methyl]-3-phenylquinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(pentylamino)methyl]-3-phenylquinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(pentylamino)methyl]-3-phenyl-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(amylamino)methyl]-3-phenyl-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H23N3O/c1-2-3-9-14-21-15-19-22-18-13-8-7-12-17(18)20(24)23(19)16-10-5-4-6-11-16/h4-8,10-13,21H,2-3,9,14-15H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CBACDRNRFCVIHF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 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 CCCCCNCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3 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