70778391 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 8 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 12 5 10 12 8 9 11 14 17 21 6 7 25 8 26 27 9 28 29 30 31 32 33 13 34 35 36 37 38 14 15 39 40 16 18 19 20 41 20 42 22 43 23 44 45 46 47 48 24 49 24 50 51 2 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 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 8.0622 6.3301 6.3301 6.3871 6.3301 7.1962 5.4641 7.1962 5.4641 5.4641 6.3301 7.1962 4.5981 7.1962 3.732 8.0052 6.6962 2.866 3.732 7.6962 5.4361 2 2.866 2 6.8671 7.8067 7.4082 5.252 4.8535 7.4082 7.8067 4.8535 5.252 5.8626 5.0656 5.7101 6.3301 6.9501 4.1996 4.9966 8.5948 6.3317 2.866 4.269 8.0606 5.2445 4.8464 5.6277 1.4631 2.866 1.4631 0.4806 0.4806 -2.5194 2.5684 -0.5194 -1.0194 -1.0194 -2.0194 -2.0194 0.9806 -3.5194 0.9806 0.4806 1.9806 0.9806 2.5684 3.5194 0.4806 1.9806 3.5194 2.2594 0.9806 2.4806 1.9806 -0.2094 -1.1271 -0.4368 -0.4368 -1.1271 -2.602 -1.9118 -1.9118 -2.602 1.4555 1.4555 -3.5194 -4.1394 -3.5194 0.0056 0.0056 2.3768 4.021 -0.1394 2.2906 4.021 2.849 2.0678 1.6697 0.6706 3.1006 2.2906 8 8 8 8 8 8 8 8 8 8 8 4 4 14 15 15 16 17 18 19 22 23 14 17 16 18 19 20 20 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 400 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 0 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 00000371E07B20000000000000000000000000000001600000003C400000000000000001C000001E00000000000C28C19E043E80930C1000A8033577540082802037022008D821B864D80860F2C0D5B1942108608600C8C9871881800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-N-(1-methyl-4-piperidyl)-N-(2-phenylethyl)pyrrole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-2-pyrrolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-<I>N</I>-(1-methylpiperidin-4-yl)-<I>N</I>-(2-phenylethyl)pyrrole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrrole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrrole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-N-(1-methyl-4-piperidyl)-N-phenethyl-pyrrole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H27N3O/c1-21-14-11-18(12-15-21)23(16-10-17-7-4-3-5-8-17)20(24)19-9-6-13-22(19)2/h3-9,13,18H,10-12,14-16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QSKDTJIYUOCQPC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.215412493 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H27N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)N(CCC2=CC=CC=C2)C(=O)C3=CC=CN3C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)N(CCC2=CC=CC=C2)C(=O)C3=CC=CN3C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.215412493 24 0 0 0 0 0 0 0 1 -1