68977055 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 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 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 8 8 10 10 11 11 12 13 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 9 16 7 9 29 14 38 39 24 26 9 10 11 14 15 12 13 16 12 27 13 28 30 31 17 18 32 20 19 33 19 34 35 21 36 22 37 23 24 25 40 41 26 42 43 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 20 16 36 21 22 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 4.5981 6.3301 6.3301 8.0622 2.866 5.4641 6.3301 5.4641 5.4641 6.3301 4.5981 6.3301 4.5981 7.1962 5.4641 5.4641 7.1962 5.4641 6.3301 4.5981 4.5981 3.732 2.866 3.732 2 2 6.8671 4.0611 6.8671 6.8671 4.0611 4.9272 7.7331 4.9272 6.3301 4.0611 5.135 8.5991 8.0622 2.866 4.269 1.4631 1.4631 2.5 -2.5 2.5 3.5 -5.5 1 3.5 -1 2 0.5 0.5 -0.5 -0.5 4 4 -2 5 5 5.5 -2.5 -3.5 -4 -3.5 -5 -4 -5 0.81 0.81 2.19 -0.81 -0.81 3.69 5.31 5.31 6.12 -2.19 -3.81 3.81 2.88 -2.88 -5.31 -3.69 -5.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 5 5 6 6 7 7 8 8 10 11 14 15 17 18 20 22 22 23 25 24 26 10 11 14 15 12 13 12 13 17 18 19 19 21 23 24 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 511 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C608000000000000001D000001E00100000000C0CC19A043CC092C81000A802B577540082802035022008D8213874D80860F2C09591942108609400C8C9871888C08E40000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-4-[3-(3-pyridyl)prop-2-enoyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-4-[1-oxo-3-(3-pyridinyl)prop-2-enyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2-aminophenyl)-4-(3-pyridin-3-ylprop-2-enoyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-4-(3-pyridin-3-ylprop-2-enoyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-4-(3-pyridin-3-ylprop-2-enoyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-4-[3-(3-pyridyl)acryloyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17N3O2/c22-18-5-1-2-6-19(18)24-21(26)17-10-8-16(9-11-17)20(25)12-7-15-4-3-13-23-14-15/h1-14H,22H2,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AFEJQCCGNGTVFI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.132076794 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C(=O)C=CC3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C(=O)C=CC3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 343.132076794 26 0 0 0 1 0 1 0 1 -1