70125258 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 17 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 23 23 24 24 25 26 25 6 7 11 12 13 41 18 21 48 18 22 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 39 40 14 42 43 15 17 16 44 18 19 20 45 20 46 47 22 23 24 25 49 26 50 26 51 1 1 1 1 1 1 1 1 1 1 2 1 1 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 2 2 1 1 1 1 2 1 1 2 1 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 2 12.1279 10.1279 5.5443 5.5443 11.6279 13.1279 12.1279 13.6279 13.1279 11.6279 10.6279 9.1279 8.6279 7.6279 7.1279 9.1279 6.1279 7.6279 8.6279 4.5981 4.5981 3.732 3.732 2.866 2.866 11.153 11.153 13.7105 13.0202 11.5453 12.2356 14.1029 14.1029 13.0202 13.7105 12.2105 11.5202 10.0453 10.7356 10.4379 8.5453 9.2356 7.3179 9.7479 7.3179 8.9379 5.7369 3.732 3.732 2.3291 2.901 -1.563 0.169 2.7058 1.0963 -2.4291 -1.563 -3.2951 -2.4291 -3.2951 -0.697 -0.697 0.169 1.035 1.035 1.901 1.901 1.901 2.7671 2.7671 2.401 1.401 2.901 0.901 2.401 1.401 -2.0306 -2.8276 -1.351 -0.9525 -3.5072 -3.9057 -2.8276 -2.0306 -3.9057 -3.5072 -0.485 -0.0864 -0.9091 -1.3076 0.7059 -0.0431 -0.4416 0.4981 1.901 3.304 3.304 3.2951 3.521 0.281 1.091 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 14 14 15 16 17 19 21 21 22 23 24 25 18 21 18 22 15 17 16 19 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 428 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000400000000000000000000000001600000003C608000000000005801F400001C02100000000C0AC11F2431D0B7C99000A0032662640082802DA117A00999A03876988868A2C19B91942008689002C8C8271080400E00004200020000200000840004000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-2-(1-piperidyl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-2-(1-piperidinyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[3-(6-chloro-1<I>H</I>-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(6-chloranyl-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-yl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(6-chloro-1H-benzimidazol-2-yl)benzyl]-(2-piperidinoethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25ClN4/c22-18-7-8-19-20(14-18)25-21(24-19)17-6-4-5-16(13-17)15-23-9-12-26-10-2-1-3-11-26/h4-8,13-14,23H,1-3,9-12,15H2,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QKZGGWJSWBJZTH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.1767745 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25ClN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)CCNCC2=CC(=CC=C2)C3=NC4=C(N3)C=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)CCNCC2=CC(=CC=C2)C3=NC4=C(N3)C=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.1767745 26 0 0 0 0 0 0 0 1 -1