1802513 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 8 8 8 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 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 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 15 16 16 16 17 17 17 18 18 19 19 21 22 22 23 24 24 24 25 26 26 26 27 27 28 28 29 14 25 29 20 13 14 43 15 20 44 7 8 30 31 9 32 33 10 34 35 11 12 11 36 37 38 13 39 40 41 42 15 19 20 21 22 18 21 24 23 26 25 45 46 23 47 48 49 50 51 27 52 53 54 28 55 29 56 57 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 15 5 14 19 45 25 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 6.134 10.2266 6.134 6.5 7.866 2.5 3.5 2 4 2.5 3.5 5 5.5 7 7.866 7 6.134 7 8.732 7 6.134 7.866 7.866 5.268 9.232 7 8.8253 9.5685 10.4345 2.6077 1.9174 4.0826 3.3923 1.525 1.525 1.9174 2.6077 3.81 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 2.567 0.201 4.299 4.299 3.433 3.433 2.567 2.567 3.433 2.567 1.701 1.201 -1.299 -2.799 -3.299 1.701 -0.299 -1.799 -1.799 -2.799 -3.299 2.567 -4.299 3.4805 4.1497 3.6497 4.9096 4.5111 4.5111 4.9096 3.8315 3.0345 2.3549 1.9564 2.03 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 16 16 17 17 18 22 25 27 28 25 29 21 22 18 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 2021.05.07 640 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 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 00000371E07B300000000000000000000000000000012000000030400000000000000001C000001E00100000000C0CE19806320482C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E4D61188A9C79888C08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-3-[2-(1-cyclohexenyl)ethylamino]-1-(2-furanyl)-3-oxoprop-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>)-3-[2-(cyclohexen-1-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-1-(furan-2-yl)-3-oxidanylidene-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)-1-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28N2O3/c1-17-10-11-20(15-18(17)2)23(27)26-22(16-21-9-6-14-29-21)24(28)25-13-12-19-7-4-3-5-8-19/h6-7,9-11,14-16H,3-5,8,12-13H2,1-2H3,(H,25,28)(H,26,27)/b22-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTDMDWSMMDUQCA-CJLVFECKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.20999276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.5 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)NCCC3=CCCCC3)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)NCCC3=CCCCC3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.20999276 29 0 0 0 1 1 0 0 1 -1