70412475 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 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 24 23 4 8 30 14 23 46 5 7 25 6 26 27 9 28 29 11 12 10 31 32 13 33 34 15 35 36 14 37 16 38 39 40 41 17 18 19 17 42 43 20 44 21 45 22 47 22 48 49 24 50 51 52 2 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 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 4 2 5 7 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 47 48 49 50 51 52 3.732 5.4641 2.866 4.5981 3.732 3.732 4.5981 5.4641 2.866 6.3301 3.732 5.4641 2.866 3.732 6.3301 5.4641 4.5981 5.4641 7.1962 5.4641 7.1962 6.3301 2.866 2 4.5981 3.1215 3.52 4.3426 3.9441 6.001 5.252 4.8535 2.2554 2.654 6.5422 6.9407 3.1951 6.001 3.486 2.866 2.246 6.001 4.5981 4.9272 7.7331 2.3291 4.9272 7.7331 6.3301 1.69 1.4631 2.31 -4.75 0.25 -3.25 -0.25 0.25 1.25 -1.25 1.25 1.75 1.75 -1.75 -1.75 2.75 -2.75 2.75 -2.75 -3.25 3.25 3.25 4.25 4.25 4.75 -4.25 -4.75 0.37 0.3577 -0.3326 1.1423 1.8326 -0.06 1.8326 1.1423 1.8577 1.1674 1.1674 1.8577 -1.44 -1.44 2.75 3.37 2.75 -3.06 -3.87 2.94 2.94 -2.94 4.56 4.56 5.37 -4.2131 -5.06 -5.2869 3 8 8 8 8 8 8 8 8 8 8 8 8 4 7 7 11 12 14 15 15 16 18 19 20 21 5 11 12 14 16 17 18 19 17 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000000000000000000000000000000000000000306000000000000000014000001E00100000000C28C1980432C082C00000880225525000820000210200088880086488082022C09191842008609400C8C8071080C00E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[1-(2-phenylethylamino)pentyl]phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[1-(2-phenylethylamino)pentyl]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[1-(2-phenylethylamino)pentyl]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[1-(2-phenylethylamino)pentyl]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[1-(2-phenylethylamino)pentyl]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[1-(phenethylamino)pentyl]phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H28N2O/c1-3-4-13-21(22-15-14-18-9-6-5-7-10-18)19-11-8-12-20(16-19)23-17(2)24/h5-12,16,21-22H,3-4,13-15H2,1-2H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BATNZOPXIUWQII-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.220163521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H28N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(C1=CC(=CC=C1)NC(=O)C)NCCC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(C1=CC(=CC=C1)NC(=O)C)NCCC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.220163521 24 1 0 1 0 0 0 0 1 -1