60695549 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 10 16 11 5 9 27 11 13 36 6 8 22 7 23 24 10 25 26 28 29 30 11 31 32 12 15 33 14 34 35 17 18 16 37 38 19 39 20 40 21 41 21 42 43 1 1 2 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 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 5 3 6 8 22 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 5.5211 2.866 4.5981 3.732 5.4641 5.4641 6.3301 6.3301 4.5981 6.3301 3.732 7.1391 2.866 2.866 6.8301 5.8301 3.732 2 3.732 2 2.866 5.4641 5.252 4.8535 6.5422 6.9407 4.0611 6.0201 6.8671 6.6401 4.8101 5.2087 7.7288 2.654 2.2554 4.269 7.1946 5.4657 4.269 1.4631 4.269 1.4631 2.866 4.3184 -0.2694 0.7306 -1.7694 1.2306 2.2306 2.7306 0.7306 -0.2694 3.7306 -0.7694 4.3184 -2.2694 -3.2694 5.2694 5.2694 -3.7694 -3.7694 -4.7694 -4.7694 -5.2694 0.6106 2.8132 2.1229 2.148 2.8382 1.0406 0.1936 0.4206 1.2675 -0.852 -0.1618 4.1268 -1.6868 -2.3771 -2.0794 5.771 5.771 -3.4594 -3.4594 -5.0794 -5.0794 -5.8894 8 8 3 8 8 8 8 8 8 8 8 8 1 1 5 10 12 14 14 15 17 18 19 20 10 16 8 12 15 17 18 16 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 303 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000012000000030000000000000000001C000001E00100000000C2CE19806320482C004408802A95290008208002420000888818E0CC80C663284B53B963928E4D61188A987BCC8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[[3-(2-furyl)-1-methyl-propyl]amino]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(2-furanyl)butan-2-ylamino]-N-(phenylmethyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-2-[4-(furan-2-yl)butan-2-ylamino]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[4-(furan-2-yl)butan-2-ylamino]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(furan-2-yl)butan-2-ylamino]-N-(phenylmethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[[3-(2-furyl)-1-methyl-propyl]amino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22N2O2/c1-14(9-10-16-8-5-11-21-16)18-13-17(20)19-12-15-6-3-2-4-7-15/h2-8,11,14,18H,9-10,12-13H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NUEPJGPJQZFKFY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC1=CC=CO1)NCC(=O)NCC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC1=CC=CO1)NCC(=O)NCC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.168127949 21 1 0 1 0 0 0 0 1 -1