69222169 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 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 2 2 2 3 3 4 4 5 5 5 7 7 7 8 9 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 25 25 26 27 27 27 21 27 6 7 32 6 10 8 10 6 8 13 11 28 29 14 10 12 30 31 15 17 19 20 16 33 18 34 21 35 18 37 22 36 38 24 39 25 40 23 23 41 42 26 43 26 44 45 46 47 48 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 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 3.8 4.666 5.5321 4.666 3.8 4.666 5.5321 3.8 6.3981 5.5321 5.5321 6.3981 2.9061 2.9061 4.666 2 6.3981 2 5.5321 7.2641 4.666 6.3981 5.5321 5.5321 7.2641 6.3981 3.8 6.1426 5.7441 6.6101 7.0087 4.1291 2.9132 2.9132 4.1291 6.935 1.4643 1.4643 4.9951 7.801 6.935 5.5321 4.9951 7.801 6.3981 3.18 3.8 4.42 -4.25 -0.75 0.75 2.25 0.75 0.25 -1.25 1.75 2.25 1.75 -2.25 3.25 0.2153 2.2847 -2.75 0.7292 -2.75 1.7708 3.75 3.75 -3.75 -3.75 -4.25 4.75 4.75 5.25 -5.25 -1.3577 -0.6674 1.6674 2.3577 -1.06 -0.4046 2.9046 -2.44 -2.44 0.4171 2.0829 3.44 3.44 -4.06 -4.87 5.06 5.06 5.87 -5.25 -5.87 -5.25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 5 8 11 11 12 12 13 14 15 16 17 19 20 21 22 24 25 6 10 8 10 6 8 13 14 15 17 19 20 16 18 21 18 22 24 25 23 23 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 439 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000C0CC19F0633F6F6C81400A003266264008288292122A00998A03E6C988C2EA2C4F9DB8434286CC013C8E827B0C0900E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-methoxyphenyl)methyl]-2-(phenylmethyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-<I>N</I>-[(3-methoxyphenyl)methyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-methoxyphenyl)methyl]-2-(phenylmethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-benzylquinazolin-4-yl)-m-anisyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21N3O/c1-27-19-11-7-10-18(14-19)16-24-23-20-12-5-6-13-21(20)25-22(26-23)15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NDPVCTTXAMPUJT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 355.168462302 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 355.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)CNC2=NC(=NC3=CC=CC=C32)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)CNC2=NC(=NC3=CC=CC=C32)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 355.168462302 27 0 0 0 0 0 0 0 1 -1