5593 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 8 8 7 7 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 2 2 3 3 3 4 4 5 5 5 5 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 6 10 39 6 7 9 20 21 6 8 10 22 11 23 24 12 13 14 25 26 27 28 15 16 17 29 18 30 31 32 33 20 34 21 35 19 36 19 37 38 40 41 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 6 8 10 22 3 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 5.135 2.5369 4.269 5.135 3.403 4.269 5.135 3.403 3.403 2.5369 5.135 4.269 2.5369 3.403 4.269 6.001 4.269 2.5369 3.403 4.269 6.001 3.403 5.3471 5.7456 2.7924 3.1909 1.9264 2.3249 4.8059 2 4.023 3.403 2.783 3.732 6.538 4.8059 2 3.403 2 3.732 6.538 -1 0.5 0.5 4 -1 -0.5 1 -2 1 -0.5 2 -2.5 -2.5 2 2.5 2.5 -3.5 -3.5 -4 3.5 3.5 -0.38 0.4174 1.1077 1.1077 0.4174 -0.3923 -1.0826 -2.19 -2.19 2 2.62 2 2.19 2.19 -3.81 -3.81 -4.62 0.81 3.81 3.81 8 8 3 8 8 8 8 8 8 8 8 8 8 4 4 5 8 8 11 11 12 13 15 16 17 18 20 21 10 12 13 15 16 17 18 20 21 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 310 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C400000000000000001C000001E00000800000D00E19A063E8093081200A8023177540082802031022008D821386498083076C0959184600866E601C8C80798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-ethyl-3-hydroxy-2-phenyl-<I>N</I>-(pyridin-4-ylmethyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-3-oxidanyl-2-phenyl-N-(pyridin-4-ylmethyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BGDKAVGWHJFAGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.152477885 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H20N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.152477885 21 1 0 1 0 0 0 0 1 -1