55881927 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 46 47 48 49 8 8 7 7 7 6 6 6 6 6 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 12 12 13 13 14 14 15 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 11 18 9 11 34 7 18 35 16 27 8 11 13 8 14 29 16 30 31 12 17 19 20 21 15 32 15 33 36 22 18 37 38 39 40 23 41 24 42 26 43 25 44 25 45 46 28 47 28 48 49 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 10 12 19 17 18 37 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 46 47 48 49 2.866 7.1962 3.732 5.4641 2 4.5981 5.4641 4.5981 2.866 7.1962 3.732 7.1962 5.4641 6.3301 6.3301 2.866 6.3301 6.3301 8.0622 8.0622 6.3301 3.732 8.0622 6.3301 7.1962 3.732 2 2.866 4.0611 2.654 2.2554 5.4641 6.8671 4.269 4.9272 6.8671 5.7932 7.7522 8.5991 8.3722 8.5991 5.7932 4.269 8.5991 5.7932 7.1962 4.269 1.4631 2.866 -1.25 1.25 -2.75 1.25 -4.75 -1.25 0.25 -0.25 -3.25 3.25 -1.75 4.25 -1.75 -0.25 -1.25 -4.25 2.75 1.75 2.75 4.75 4.75 -4.75 5.75 5.75 6.25 -5.75 -5.75 -6.25 0.06 -2.6674 -3.3577 -2.37 0.06 -3.06 1.56 -1.56 3.06 2.2131 2.44 3.2869 4.44 4.44 -4.44 6.06 6.06 6.87 -6.06 -6.06 -6.87 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 10 12 12 13 14 16 20 21 22 23 24 26 27 16 27 8 13 8 14 17 20 21 15 15 22 23 24 26 25 25 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 554 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19E043EC092C81000A8033577540082802035022008D8A13864D80860F2C09591942108609600C8C9871C88808E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-phenylbut-2-enoylamino)-N-(2-pyridylmethyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1-oxo-3-phenylbut-2-enyl)amino]-N-(2-pyridinylmethyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-phenylbut-2-enoylamino)-<I>N</I>-(pyridin-2-ylmethyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-phenylbut-2-enoylamino)-N-(pyridin-2-ylmethyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-phenylbut-2-enoylamino)-N-(pyridin-2-ylmethyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-phenylbut-2-enoylamino)-N-(2-pyridylmethyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H21N3O2/c1-17(18-8-3-2-4-9-18)14-22(27)26-20-12-7-10-19(15-20)23(28)25-16-21-11-5-6-13-24-21/h2-15H,16H2,1H3,(H,25,28)(H,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QZGUGJNJSZIVIV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.16337692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H21N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)NC1=CC=CC(=C1)C(=O)NCC2=CC=CC=N2)C3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)NC1=CC=CC(=C1)C(=O)NCC2=CC=CC=N2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.16337692 28 0 0 0 1 0 1 0 1 -1