70302992 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 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 19 20 20 20 19 16 19 36 13 18 5 6 7 21 8 22 23 9 24 25 26 27 28 10 11 12 13 14 29 15 30 17 31 34 16 32 16 33 18 35 37 20 38 39 40 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 4 5 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 40 7.1962 5.4641 2.866 4.5981 5.4641 4.5981 3.732 5.4641 3.732 4.5981 6.3301 2.866 3.732 4.5981 6.3301 5.4641 2 2 6.3301 6.3301 4.5981 5.6762 6.0747 4.8101 5.2087 4.042 3.1951 3.422 4.0611 6.8671 2.866 4.0611 6.8671 4.269 1.4631 4.9272 1.4631 6.9501 6.3301 5.7101 3 3 -4.5 -1.5 -1 -2.5 -1 -0 -3 0.5 0.5 -2.5 -4 1.5 1.5 2 -3 -4 3.5 4.5 -0.88 -1.5826 -0.8923 -3.0826 -2.3923 -0.4631 -0.69 -1.5369 0.19 0.19 -1.88 1.81 1.81 -4.31 -2.69 3.31 -4.31 4.5 5.12 4.5 8 8 3 8 8 8 8 8 8 8 8 8 8 3 3 4 8 8 9 9 10 11 12 14 15 17 13 18 7 10 11 12 13 14 15 17 16 16 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00100000000D08C19A043EC092C81000A8023577540082802031022008D8203864980820E2C09191842008609400C8C8071080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[2-methyl-3-(3-pyridyl)propyl]phenyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[2-methyl-3-(3-pyridinyl)propyl]phenyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[4-(2-methyl-3-pyridin-3-ylpropyl)phenyl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(2-methyl-3-pyridin-3-ylpropyl)phenyl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(2-methyl-3-pyridin-3-yl-propyl)phenyl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[2-methyl-3-(3-pyridyl)propyl]phenyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H20N2O/c1-13(11-16-4-3-9-18-12-16)10-15-5-7-17(8-6-15)19-14(2)20/h3-9,12-13H,10-11H2,1-2H3,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KYBUABGZCZAXSB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.157563266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H20N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=CC=C(C=C1)NC(=O)C)CC2=CN=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=CC=C(C=C1)NC(=O)C)CC2=CN=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.157563266 20 1 0 1 0 0 0 0 1 -1