6026907 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 50 51 52 53 54 55 56 57 58 8 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 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 19 19 19 20 20 21 22 22 23 24 25 25 25 26 26 26 27 27 28 28 29 14 24 29 18 7 8 12 13 14 44 15 18 45 9 30 31 10 32 33 11 34 35 11 36 37 38 39 13 40 41 42 43 15 16 24 46 18 21 22 20 21 25 23 26 47 23 48 49 27 50 51 52 53 54 55 28 56 29 57 58 2 1 1 2 1 1 1 1 1 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 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 15 6 14 16 46 24 2 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 50 51 52 53 54 55 56 57 58 6.134 10.2266 6.134 4 6.5 7.866 3.5 3.5 2.5 2.5 2 5 5.5 7 7.866 8.732 7 7 6.134 7 6.134 7.866 7.866 9.232 5.268 7 8.8253 9.5685 10.4345 4.0826 3.3923 3.3923 4.0826 2.6077 1.9174 1.9174 2.6077 1.525 1.525 5.5826 4.8923 4.9174 5.6077 6.81 8.403 9.269 5.597 8.403 8.403 4.958 4.731 5.578 6.38 7 7.62 8.2189 9.5036 11.0009 1.201 2.6715 0.201 3.433 2.567 0.201 4.299 2.567 4.299 2.567 3.433 3.433 2.567 1.701 1.201 1.701 -1.299 -0.299 -2.799 -3.299 -1.799 -1.799 -2.799 2.567 -3.299 -4.299 3.4805 4.1497 3.6497 4.5111 4.9096 1.9564 2.3549 4.9096 4.5111 2.3549 1.9564 3.8315 3.0345 3.6451 4.0436 2.3549 1.9564 3.1039 -0.109 1.391 -1.489 -1.489 -3.109 -2.7621 -3.609 -3.836 -4.299 -4.919 -4.299 3.6094 4.7663 3.9018 8 8 8 8 8 8 8 8 8 8 8 2 2 17 17 19 19 20 22 24 27 28 24 29 21 22 20 21 23 23 27 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001200000003C400000000000000001C000001E00100000000C0CE19806320483C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E4D61188A9C79888C08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-2-(2-furyl)-1-[2-(1-piperidyl)ethylcarbamoyl]vinyl]-3,4-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(2-furanyl)-3-oxo-3-[2-(1-piperidinyl)ethylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>E</I>)-1-(furan-2-yl)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(furan-2-yl)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(furan-2-yl)-3-oxidanylidene-3-(2-piperidin-1-ylethylamino)prop-1-en-2-yl]-3,4-dimethyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-2-(2-furyl)-1-(2-piperidinoethylcarbamoyl)vinyl]-3,4-dimethyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H29N3O3/c1-17-8-9-19(15-18(17)2)22(27)25-21(16-20-7-6-14-29-20)23(28)24-10-13-26-11-4-3-5-12-26/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,24,28)(H,25,27)/b21-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LZXQSCAKZKWBBZ-LTGZKZEYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.22089180 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H29N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCN3CCCCC3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCCN3CCCCC3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.22089180 29 0 0 0 1 1 0 0 1 -1