25102417 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 11 11 12 12 14 14 14 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 25 26 26 26 9 13 8 9 14 7 17 18 13 16 36 9 10 11 10 12 13 27 28 29 15 30 15 31 32 33 34 35 22 23 19 37 20 38 20 39 40 24 25 26 24 41 25 42 43 44 45 46 47 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 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 39 40 41 42 43 44 45 46 47 3.732 4.5981 4.5981 6.3301 2.866 5.4641 6.3301 3.732 4.5981 5.4641 6.3301 7.1962 3.732 5.4641 7.1962 2.866 5.5211 7.1391 5.8301 6.8301 2.866 3.732 2 3.732 2 2.866 3.52 3.1215 4.9272 6.3301 7.7331 5.1541 6.001 5.7741 7.7331 2.3291 4.9315 7.7288 5.4657 7.1946 4.269 1.4631 4.269 1.4631 2.246 2.866 3.486 1.7306 -1.7694 0.2306 4.2306 -1.7694 1.7306 3.2306 -0.2694 1.2306 2.7306 1.2306 2.7306 -1.2694 -0.2694 1.7306 -2.7694 4.8184 4.8184 5.7694 5.7694 -4.7694 -3.2694 -3.2694 -4.2694 -4.2694 -5.7694 0.3132 -0.3771 3.0406 0.6106 3.0406 -0.8064 -0.5794 0.2675 1.4206 -1.4594 4.6268 4.6268 6.271 6.271 -2.9594 -2.9594 -4.5794 -4.5794 -5.7694 -6.3894 -5.7694 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 11 12 16 16 17 18 19 21 21 22 23 17 18 10 11 10 12 15 15 22 23 19 20 20 24 25 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 482 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300000000000000000000000000000016000000030600000000000000001D000001E00100000000C08C19A043EC093CC1000A8023577540082802035022008D821B864D80860F2C095B1942108609600C8C9871C88008E08000040000000001000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-[2-(4-methylanilino)-2-oxo-ethyl]-3-pyrrol-1-yl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-pyrrolyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-methyl-<I>N</I>-[2-(4-methylanilino)-2-oxoethyl]-3-pyrrol-1-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-pyrrol-1-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]-3-pyrrol-1-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-keto-2-(p-toluidino)ethyl]-N-methyl-3-pyrrol-1-yl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21N3O2/c1-16-8-10-18(11-9-16)22-20(25)15-23(2)21(26)17-6-5-7-19(14-17)24-12-3-4-13-24/h3-14H,15H2,1-2H3,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LCYBVSOFHBBEEE-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 2021.10.14 347.16337692 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C2=CC(=CC=C2)N3C=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C2=CC(=CC=C2)N3C=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.16337692 26 0 0 0 0 0 0 0 1 -1