60410630 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 35 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 15 22 8 15 31 10 13 38 10 14 18 22 47 9 10 29 11 12 30 32 33 34 35 36 37 14 17 19 16 18 39 40 20 43 41 42 21 44 21 45 46 23 24 25 26 48 27 49 28 50 28 51 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 8 4 9 10 29 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 12.7619 8.2619 11.2619 6.7619 4.6783 4.6783 9.7619 6.2619 6.7619 5.2619 7.7619 6.2619 3.732 3.732 7.7619 8.2619 2.866 9.2619 2.866 2 2 10.7619 11.2619 12.2619 10.7619 12.7619 11.2619 12.2619 5.9519 7.0719 6.4519 7.7619 8.3819 7.7619 6.7988 5.9519 5.7249 4.8709 7.6793 8.3695 9.8445 9.1542 2.866 2.866 1.4631 1.4631 9.4519 12.5719 10.1419 13.3819 10.9519 -3.8971 2.1651 0.433 1.299 2.9698 1.3603 -0.433 2.1651 3.0311 2.1651 3.0311 3.8971 2.6651 1.6651 1.299 0.433 3.1651 0.433 1.1651 2.6651 1.6651 -0.433 -1.299 -1.299 -2.1651 -2.1651 -3.0311 -3.0311 1.6281 2.4942 0.7621 2.4111 3.0311 3.6511 4.2071 4.434 3.5871 3.5591 0.221 -0.1776 0.6451 1.0436 3.7851 0.5451 2.9751 1.3551 -0.9699 -0.7621 -2.1651 -2.1651 -3.568 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 13 13 14 17 19 20 23 23 24 25 26 27 10 13 10 14 9 14 17 19 20 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 537 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000100000000000000000000000016000000030600000000000005801F400001E0050000001AD28C19F0433D0B6C99000A8032772740082802DA512A40999A13874F88868BAC0DD91942108689602C8CBB71888008E02000000000000200400000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]amino]-3-oxo-propyl]-4-bromo-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]-4-bromobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[[1-(1<I>H</I>-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]-4-bromobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]-4-bromobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]amino]-3-oxidanylidene-propyl]-4-bromanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]amino]-3-keto-propyl]-4-bromo-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23BrN4O2/c1-13(2)19(20-24-16-5-3-4-6-17(16)25-20)26-18(27)11-12-23-21(28)14-7-9-15(22)10-8-14/h3-10,13,19H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LDYLXYUSFVALRO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.10044 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23BrN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)CCNC(=O)C3=CC=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)CCNC(=O)C3=CC=C(C=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.10044 28 1 0 1 0 0 0 0 1 -1