70631365 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 7 7 7 7 8 8 8 9 9 10 10 11 12 13 15 15 15 16 16 17 17 18 18 19 14 6 14 30 13 18 5 9 10 13 20 21 11 12 8 14 22 23 15 24 25 11 26 12 27 28 29 16 31 32 33 17 34 19 35 19 36 37 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 6.3301 4.5981 2.866 4.5981 4.5981 4.5981 5.4641 6.3301 5.4641 3.732 5.4641 3.732 3.732 5.4641 6.3301 3.732 2.866 2 2 4.8101 5.2087 5.252 4.8535 6.5422 6.9407 6.001 3.1951 6.001 3.1951 4.0611 6.9501 6.3301 5.7101 4.269 2.866 1.4631 1.4631 1.5 1.5 -2.5 -1.5 -2.5 0.5 3 3.5 -1 -1 -0 0 -3 2 4.5 -4 -4.5 -3 -4 -3.0826 -2.3923 3.5826 2.8923 2.9174 3.6077 -1.31 -1.31 0.31 0.31 1.81 4.5 5.12 4.5 -4.31 -5.12 -2.69 -4.31 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 9 10 13 16 17 18 13 18 9 10 11 12 11 12 16 17 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 272 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19E043EC092C81000A8033577540082802031022008D8213864980820F2C09191842008609400C8C8071080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-pyridylmethyl)phenyl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-pyridinylmethyl)phenyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(pyridin-2-ylmethyl)phenyl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(pyridin-2-ylmethyl)phenyl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(pyridin-2-ylmethyl)phenyl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-pyridylmethyl)phenyl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H18N2O/c1-2-5-16(19)18-14-9-7-13(8-10-14)12-15-6-3-4-11-17-15/h3-4,6-11H,2,5,12H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GIFDZFHTFPUCLS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 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 CCCC(=O)NC1=CC=C(C=C1)CC2=CC=CC=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)NC1=CC=C(C=C1)CC2=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 0 0 0 0 0 0 0 1 -1