70543169 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 7 5 7 8 12 21 13 38 39 10 11 23 7 9 12 24 13 25 26 14 15 27 28 29 30 31 32 16 33 34 17 35 18 36 19 37 20 40 20 41 22 42 43 22 44 45 2 1 1 1 1 2 1 1 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 1 2 1 1 1 2 1 1 1 1 1 6 7 9 12 24 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 42 43 44 45 6.3301 5.4641 5.4641 3.732 6.3301 4.5981 5.4641 4.5981 3.732 6.3301 7.1962 4.5981 4.5981 3.732 2.866 3.732 2.866 2 3.732 2 5.4641 4.5981 5.7932 4.5981 4.386 3.9875 5.7101 6.3301 6.9501 7.5062 7.7331 6.8862 4.8101 5.2087 4.269 2.866 3.1951 3.732 3.1951 2.866 1.4631 3.1951 1.4631 6.001 4.5981 0.56 -0.94 2.06 -2.94 -1.44 0.56 0.06 -1.44 0.06 -2.44 -0.94 1.56 -2.44 -0.94 0.56 2.06 -1.44 0.06 3.06 -0.94 3.06 3.56 -1.75 -0.06 -0.8574 -1.5477 -2.44 -3.06 -2.44 -1.4769 -0.63 -0.4031 -3.0226 -2.3323 -1.25 1.18 1.75 -3.56 -2.63 -2.06 0.37 3.37 -1.25 3.37 4.18 8 8 3 8 8 8 8 8 8 8 8 8 8 3 3 6 9 9 12 14 15 16 17 18 19 21 12 21 7 14 15 16 17 18 19 20 20 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 339 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00100000000D28C19E043E8093481000A8033577540082802031022008D8A13864980860FAC0D591942008609600C8C8071888C08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-aminoethyl)-N-isopropyl-2-phenyl-2-(2-pyridyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-aminoethyl)-2-phenyl-N-propan-2-yl-2-(2-pyridinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-aminoethyl)-2-phenyl-<I>N</I>-propan-2-yl-2-pyridin-2-ylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-aminoethyl)-2-phenyl-N-propan-2-yl-2-pyridin-2-ylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-azanylethyl)-2-phenyl-N-propan-2-yl-2-pyridin-2-yl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-aminoethyl)-N-isopropyl-2-phenyl-2-(2-pyridyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H23N3O/c1-14(2)21(13-11-19)18(22)17(15-8-4-3-5-9-15)16-10-6-7-12-20-16/h3-10,12,14,17H,11,13,19H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UILQIGVKTPMVRD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.184112366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H23N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(CCN)C(=O)C(C1=CC=CC=C1)C2=CC=CC=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(CCN)C(=O)C(C1=CC=CC=C1)C2=CC=CC=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.184112366 22 1 0 1 0 0 0 0 1 -1