46046056 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 51 52 53 54 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 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 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 18 18 20 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 10 19 6 7 10 19 21 45 25 28 9 30 31 11 12 13 14 15 17 18 16 14 32 15 33 19 34 35 36 37 20 38 39 22 40 23 41 42 43 44 25 46 47 24 48 24 49 50 26 27 51 29 52 29 53 54 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 48 49 50 51 52 53 54 3.732 2.866 4.5981 3.732 3.732 5.4641 4.5981 4.5981 5.4641 3.732 3.732 5.4641 4.5981 3.732 5.4641 2.866 6.3301 4.5981 3.732 2 2.866 6.3301 4.5981 5.4641 2.866 2 2 3.732 2.866 5.6762 6.0747 3.1951 6.001 4.8101 5.2087 3.1951 6.001 2.4675 3.2646 6.8671 4.0611 2.31 1.4631 1.69 4.269 2.654 2.2554 6.8671 4.0611 5.4641 1.4631 1.4631 4.269 2.866 4.25 -1.25 2.75 -2.75 -4.75 3.25 1.75 -0.25 4.25 3.25 1.25 1.25 -1.25 0.25 0.25 2.75 4.75 4.75 -1.75 3.25 -3.25 5.75 5.75 6.25 -4.25 -4.75 -5.75 -5.75 -6.25 2.6674 3.3577 1.56 1.56 -1.8326 -1.1423 -0.06 -0.06 2.275 2.275 4.44 4.44 3.7869 3.56 2.7131 -3.06 -2.6674 -3.3577 6.06 6.06 6.87 -4.44 -6.06 -6.06 -6.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 9 11 12 17 18 22 23 25 26 27 28 25 28 11 12 14 15 17 18 14 15 22 23 24 24 26 27 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 510 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19E043EC093C81000A8033577540082802031022008D8A13864980860F2C09591942008609600C8C8071888808E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-N-[4-[2-oxo-2-(2-pyridylmethylamino)ethyl]phenyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-oxo-2-(2-pyridinylmethylamino)ethyl]phenyl]-N-(phenylmethyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-<I>N</I>-[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-N-[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-oxidanylidene-2-(pyridin-2-ylmethylamino)ethyl]phenyl]-N-(phenylmethyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-N-[4-[2-keto-2-(2-pyridylmethylamino)ethyl]phenyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25N3O2/c1-2-24(29)27(18-20-8-4-3-5-9-20)22-13-11-19(12-14-22)16-23(28)26-17-21-10-6-7-15-25-21/h3-15H,2,16-18H2,1H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DQAMUGCURRXEET-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.19467705 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H25N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N(CC1=CC=CC=C1)C2=CC=C(C=C2)CC(=O)NCC3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N(CC1=CC=CC=C1)C2=CC=C(C=C2)CC(=O)NCC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.19467705 29 0 0 0 0 0 0 0 1 -1