70583920 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 21 22 22 22 23 23 23 24 24 24 25 25 20 21 7 21 22 11 20 35 25 49 50 7 10 12 26 27 9 10 13 15 16 28 23 24 29 17 30 17 31 18 19 20 18 32 19 33 34 36 37 25 38 39 40 41 42 43 44 45 46 47 48 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 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 4.5981 7.1962 5.4641 2.866 7.1962 4.5981 5.4641 3.732 3.732 4.5981 2.866 3.732 2.866 3.732 2.866 4.5981 2.866 2.866 4.5981 3.732 6.3301 4.5981 2 3.732 6.3301 5.6762 6.0747 5.135 3.403 3.732 2.3291 2.3291 5.135 2.3291 2.3291 2.3291 5.135 4.9081 4.0611 4.2881 1.69 1.4631 2.31 3.422 4.269 4.042 6.1181 5.7196 7.1962 7.7331 -4.31 3.19 3.19 -4.31 5.19 1.69 2.19 0.19 -0.81 0.69 -5.31 2.19 0.69 -2.81 -1.31 -1.31 1.69 -2.31 -2.31 -3.81 3.69 3.69 -5.81 -5.81 4.69 1.6074 2.2977 0.38 -5 2.81 0.38 -1 -1 2 -4 -2.62 -2.62 4.2269 4 3.1531 -5.2731 -6.12 -6.3469 -6.3469 -6.12 -5.2731 5.2726 4.5823 5.81 4.88 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 9 12 13 14 14 15 16 10 12 10 13 15 16 17 17 18 19 18 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 444 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000000000000306000000000000000014000001E00100000000C28C19804320083C000008802215210008200002400000888818804C80860328095119421086096008889871888C08EC0000200000000008000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[(2-aminoacetyl)-methyl-amino]methyl]phenyl]-N-isopropyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[(2-amino-1-oxoethyl)-methylamino]methyl]phenyl]-N-propan-2-ylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-<I>N</I>-propan-2-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-N-propan-2-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[2-azanylethanoyl(methyl)amino]methyl]phenyl]-N-propan-2-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[glycyl(methyl)amino]methyl]phenyl]-N-isopropyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H25N3O2/c1-14(2)22-20(25)17-9-7-16(8-10-17)18-6-4-5-15(11-18)13-23(3)19(24)12-21/h4-11,14H,12-13,21H2,1-3H3,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YZZLAJDRPOSXMS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.19467705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC(=O)C1=CC=C(C=C1)C2=CC=CC(=C2)CN(C)C(=O)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC(=O)C1=CC=C(C=C1)C2=CC=CC(=C2)CN(C)C(=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.19467705 25 0 0 0 0 0 0 0 1 -1