63306239 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 8 7 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 8 8 9 26 5 27 28 10 20 6 7 21 8 22 23 11 12 10 24 25 13 14 29 15 30 17 18 16 31 16 32 33 19 34 35 36 37 20 38 39 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 5 3 6 7 21 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 3.403 5.135 2.5369 6.8671 3.403 4.269 3.403 4.269 5.135 6.001 4.269 2.5369 6.001 4.269 2.5369 3.403 6.8671 5.135 7.7331 7.7331 3.403 4.481 4.8796 4.923 4.5244 5.672 2 2.5369 4.8059 2 4.8059 2 3.403 6.8671 5.445 4.5981 4.825 8.27 8.27 1 1 -0.5 2 -1 -0.5 -2 0.5 2 2.5 -2.5 -2.5 3.5 -3.5 -3.5 -4 4 4 3.5 2.5 -0.38 -1.0826 -0.3923 2.5826 1.8923 0.69 -0.81 0.12 -2.19 -2.19 -3.81 -3.81 -4.62 4.62 4.5369 4.31 3.4631 3.81 2.19 8 8 3 8 8 8 8 8 8 8 8 8 8 4 4 5 7 7 10 11 12 13 14 15 17 19 10 20 3 11 12 13 14 15 17 16 16 19 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 302 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00100000000C28C19E043E8092C81000A8033577540082802031022008D8A13864980860FAC0D191942008609600C8C8071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-N-[(3-methyl-2-pyridyl)methyl]-3-phenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-N-[(3-methyl-2-pyridinyl)methyl]-3-phenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-<I>N</I>-[(3-methylpyridin-2-yl)methyl]-3-phenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-N-[(3-methylpyridin-2-yl)methyl]-3-phenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-azanyl-N-[(3-methylpyridin-2-yl)methyl]-3-phenyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-N-[(3-methyl-2-pyridyl)methyl]-3-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H19N3O/c1-12-6-5-9-18-15(12)11-19-16(20)10-14(17)13-7-3-2-4-8-13/h2-9,14H,10-11,17H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HPXVUCZIQLWUGB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.152812238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H19N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=CC=C1)CNC(=O)CC(C2=CC=CC=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=CC=C1)CNC(=O)CC(C2=CC=CC=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.152812238 20 1 0 1 0 0 0 0 1 -1