53525656 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 8 8 8 7 7 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 23 23 24 10 11 19 24 6 9 11 10 13 32 7 10 25 8 26 27 9 28 29 30 31 12 14 15 19 33 34 16 35 18 36 17 20 18 21 37 22 38 39 40 41 42 43 23 44 24 45 46 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 6 4 7 10 25 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 3.0084 2.866 4.5457 4.5981 4.1674 4.7026 5.6808 6.1808 5.5116 3.9595 3.732 3.732 3.4242 2.866 4.5981 2.866 3.732 4.5981 3.6321 2 3.732 2.963 3.463 4.4412 4.1238 6.2472 5.4892 6.5956 6.6823 5.2016 6.0132 4.757 2.8494 3.0957 2.3291 5.135 5.135 1.69 1.4631 2.31 3.112 3.732 4.352 2.3464 3.2108 4.9019 0.6555 -0.6991 3.9967 -0.6991 1.9427 0.2954 0.5033 -0.3627 -1.1059 0.9645 -1.1991 -2.1991 2.6118 -2.6991 -2.6991 -3.6991 -4.1991 -3.6991 3.59 -4.1991 -5.1991 4.3331 5.1991 4.9912 0.0732 0.7555 1.093 -0.8235 0.0017 -1.6428 -1.4703 2.1343 2.8441 2.086 -2.3891 -2.3891 -4.0091 -3.6622 -4.5091 -4.7361 -5.1991 -5.8191 -5.1991 4.2683 5.7655 5.4061 8 8 3 8 8 8 8 8 8 8 8 8 3 3 6 12 12 14 15 16 17 19 22 23 19 24 10 14 15 16 18 17 18 22 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 468 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016240000030000000000000000001C000001E00100000000C2CE19806320483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethylbenzoyl)-N-(2-furylmethyl)pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3,4-dimethylphenyl)-oxomethyl]-N-(2-furanylmethyl)-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethylbenzoyl)-<I>N</I>-(furan-2-ylmethyl)pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethylbenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethylphenyl)carbonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-dimethylbenzoyl)-N-(2-furfuryl)pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H22N2O3/c1-13-7-8-15(11-14(13)2)19(23)21-9-3-6-17(21)18(22)20-12-16-5-4-10-24-16/h4-5,7-8,10-11,17H,3,6,9,12H2,1-2H3,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KUHBVJOZUBGBHC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)N2CCCC2C(=O)NCC3=CC=CO3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)N2CCCC2C(=O)NCC3=CC=CO3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.16304257 24 1 0 1 0 0 0 0 1 -1