780945 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 17 8 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 20 22 22 22 21 17 6 7 8 8 9 8 17 26 9 11 10 23 24 12 14 15 13 25 16 27 16 28 19 29 20 30 31 18 22 32 33 21 34 21 35 36 37 38 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 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 8.903 6.2619 4.6783 4.6783 6.2619 3.732 4.9889 5.2619 3.732 5.9674 2.866 2.866 2 6.6353 6.2781 2 6.7619 7.7619 7.6138 7.2566 7.9244 8.2619 4.9684 4.3751 2.866 6.5719 2.866 1.4631 6.4427 5.864 1.4631 8.3445 7.6542 8.0279 7.4492 7.7249 8.5719 8.7988 1.887 -2.4251 0.1117 -1.4978 -0.6931 -0.1931 1.0622 -0.6931 -1.1931 1.2684 0.3069 -1.6931 -0.1931 0.5241 2.2189 -1.1931 -1.5591 -1.5591 0.7303 2.4251 1.6808 -2.4251 1.6818 1.1495 0.9269 -0.1561 -2.3131 0.1169 -0.0652 2.6804 -1.5031 -1.347 -0.9485 0.2688 3.0144 -2.7351 -2.9621 -2.1151 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 9 10 10 11 12 13 14 15 19 20 6 8 8 9 9 11 12 14 15 13 16 16 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B200004000000000000000000000000016000000030600000000000005801F400001E02100000000C0AC19E2433D0B7CC1000A8032572740082802D2117A009D8213876988868A2C19B91942008689102C8C8271080000E04000000000000200800000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[(4-chlorophenyl)methyl]-2-benzimidazolyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(4-chlorobenzyl)benzimidazol-2-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16ClN3O/c1-2-16(22)20-17-19-14-5-3-4-6-15(14)21(17)11-12-7-9-13(18)10-8-12/h3-10H,2,11H2,1H3,(H,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TWDDFGUXTRUDSK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.0981898 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16ClN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)NC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)NC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.0981898 22 0 0 0 0 0 0 0 1 -1