51753227 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 9 16 27 11 6 8 11 9 13 32 7 9 28 10 12 16 29 30 14 20 18 19 31 15 33 34 17 35 21 36 37 22 19 23 24 38 39 40 41 42 43 25 44 45 26 46 47 48 49 50 51 52 53 54 55 27 56 57 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 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 2 1 1 6 4 9 7 28 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 2.866 7.2437 6.3301 5.4641 3.732 4.5981 4.5981 5.4641 3.732 3.732 6.3301 5.4641 2.866 3.732 2.866 6.3301 4.5981 7.1962 5.4641 2.866 2 6.4347 4.5981 8.0622 2 7.4128 7.9128 4.5981 5.252 4.8535 6.001 4.269 2.2554 2.654 3.1951 3.4766 3.0781 7.5947 6.7976 6.001 3.176 2.3291 2.556 1.3894 1.788 5.9739 3.9781 4.5981 5.2181 7.7522 8.5991 8.3722 2.62 2 1.38 7.665 8.5294 -0.25 1.3433 -1.25 0.25 1.25 -0.25 -1.25 1.25 0.25 -1.75 -0.25 -1.75 1.75 -2.75 2.75 1.75 -3.25 0.25 -2.75 -1.25 3.25 2.7445 -4.25 -0.25 4.25 2.9524 2.0864 0.37 1.8326 1.1423 -1.44 1.56 1.8577 1.1674 -3.06 2.6423 3.3326 0.7249 0.7249 -3.06 -0.7131 -0.94 -1.7869 3.3577 2.6674 3.1594 -4.25 -4.87 -4.25 -0.7869 -0.56 0.2869 4.25 4.87 4.25 3.5188 2.0216 8 8 6 8 8 8 8 8 8 8 8 8 2 2 6 7 7 10 12 14 16 17 22 26 16 27 4 10 12 14 19 17 22 19 26 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000012000000030000000000000000001C000001E00100000000C2CE19806320483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-furylmethyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>R</I>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-<I>N</I>-(furan-2-ylmethyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-N-(furan-2-ylmethyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H30N2O3/c1-5-7-12-23-22(26)21(19-11-10-16(3)14-17(19)4)24(20(25)6-2)15-18-9-8-13-27-18/h8-11,13-14,21H,5-7,12,15H2,1-4H3,(H,23,26)/t21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CYEKTCYSJVWHNI-OAQYLSRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.22564282 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H30N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC(=O)[C@@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)CC 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 2021.05.07 370.22564282 27 1 1 0 0 0 0 0 1 -1