46045381 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 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 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 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 14 7 10 34 13 14 37 24 25 6 8 9 14 26 27 11 12 11 28 12 29 16 30 31 32 33 15 35 36 17 18 19 20 21 38 22 39 24 40 25 41 23 42 23 43 44 45 46 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 2.866 4.5981 3.732 5.4641 4.5981 4.5981 4.5981 3.732 5.4641 5.4641 3.732 5.4641 2.866 3.732 2.866 5.4641 3.732 2 4.5981 6.3301 3.732 2 2.866 4.5981 6.3301 4.8101 5.2087 3.1951 6.001 5.6762 6.0747 3.1951 6.001 4.0611 2.654 2.2554 4.269 4.269 1.4631 4.0611 6.8671 4.269 1.4631 2.866 4.0611 6.8671 -1.25 2.75 -2.75 6.25 -0.25 -1.25 1.75 0.25 0.25 3.25 1.25 1.25 -3.25 -1.75 -4.25 4.25 -4.75 -4.75 4.75 4.75 -5.75 -5.75 -6.25 5.75 5.75 -1.8326 -1.1423 -0.06 -0.06 2.6674 3.3577 1.56 1.56 3.06 -2.6674 -3.3577 -3.06 -4.44 -4.44 4.44 4.44 -6.06 -6.06 -6.87 6.06 6.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 9 15 15 16 16 17 18 19 20 21 22 24 25 8 9 11 12 11 12 17 18 19 20 21 22 24 25 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 381 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19A043CC092C81000A8023577540082802031022008D8A1386498082072C09591842008609600C8C8071888808E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-[4-(4-pyridylmethylamino)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(phenylmethyl)-2-[4-(pyridin-4-ylmethylamino)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-2-[4-(pyridin-4-ylmethylamino)phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-[4-(pyridin-4-ylmethylamino)phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(phenylmethyl)-2-[4-(pyridin-4-ylmethylamino)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-[4-(4-pyridylmethylamino)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21N3O/c25-21(24-16-18-4-2-1-3-5-18)14-17-6-8-20(9-7-17)23-15-19-10-12-22-13-11-19/h1-13,23H,14-16H2,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BLRDEKCEKDXMOS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.168462302 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC(=O)CC2=CC=C(C=C2)NCC3=CC=NC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC(=O)CC2=CC=C(C=C2)NCC3=CC=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.168462302 25 0 0 0 0 0 0 0 1 -1