26596 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 16 16 16 18 18 18 17 18 17 9 15 28 12 15 15 17 32 7 8 19 20 10 21 22 11 13 11 12 16 23 24 25 14 14 26 27 29 30 31 33 34 35 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 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 11.226 9.726 8.1424 8.1424 9.726 4.5981 3.732 5.4641 7.1962 2.866 6.3301 7.1962 5.4641 6.3301 8.726 2 10.226 11.726 4.9966 4.1996 3.3335 4.1306 3.2646 2.4675 6.3301 4.9272 6.3301 8.335 1.69 1.4631 2.31 10.036 11.189 12.036 12.2629 -0.697 -1.563 0.9737 -0.6357 0.169 1.169 0.669 0.669 0.669 1.169 1.169 -0.331 -0.331 -0.831 0.169 0.669 -0.697 -1.563 1.644 1.644 0.194 0.194 1.644 1.644 1.789 -0.641 -1.451 1.563 1.2059 0.359 0.1321 0.7059 -1.873 -2.1 -1.253 8 8 8 8 8 8 8 8 8 8 3 3 4 4 8 8 9 9 12 13 9 15 12 15 11 13 11 12 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 285 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073300000000000000000000000000000016000000030000000000000005801F000001E00100000000C08811E0233D8B6C99400A80324627C0082802DA112A00999203074998868A2C0999194200868910248C8271080800E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-butyl-1H-benzimidazol-2-yl)carbamic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl <I>N</I>-(6-butyl-1<I>H</I>-benzimidazol-2-yl)carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-butyl-1H-benzimidazol-2-yl)carbamic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YRWLZFXJFBZBEY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.132076794 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H17N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.132076794 18 0 0 0 0 0 0 0 1 -1