71070928 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 8 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 8 4 8 23 15 18 5 6 20 7 21 22 24 25 26 27 28 29 9 11 12 13 14 15 13 30 14 31 32 33 16 17 34 19 35 19 36 37 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 4 2 5 6 20 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 2 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 2.866 2.866 3.732 2 3.732 2 2.866 2 2 3.732 2.866 4.269 4.8101 5.2087 4.269 3.176 2.3291 2.556 5.2181 4.5981 3.9781 4.269 1.4631 4.269 1.4631 1.4631 1.4631 4.269 2.866 2 2 -3 3 3.5 3.5 4.5 1.5 0.5 -1.5 -0 0 -1 -1 -2.5 -3 -4 -4 -4.5 2.69 2.9174 3.6077 1.69 4.0369 3.81 2.9631 4.5 5.12 4.5 0.31 0.31 -1.31 -1.31 -2.69 -4.31 -4.31 -5.12 8 8 3 8 8 8 8 8 8 8 8 8 8 3 3 4 9 9 10 10 11 12 15 16 17 18 15 18 6 11 12 13 14 13 14 16 17 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 285 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00100000000C28C19E043E8092C81000A8033577540082802035022008D8A13864D80820F2C09591842108609600C8C9871888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-pyridyl)-N-sec-butyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butan-2-yl-4-(2-pyridinyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-butan-2-yl-4-pyridin-2-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butan-2-yl-4-pyridin-2-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butan-2-yl-4-pyridin-2-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-pyridyl)-N-sec-butyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H18N2O/c1-3-12(2)18-16(19)14-9-7-13(8-10-14)15-6-4-5-11-17-15/h4-12H,3H2,1-2H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJJHJLCXERFCIM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.141913202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H18N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)NC(=O)C1=CC=C(C=C1)C2=CC=CC=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)NC(=O)C1=CC=C(C=C1)C2=CC=CC=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.141913202 19 1 0 1 0 0 0 0 1 -1