60323506 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 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 5 6 6 6 7 7 7 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 26 8 5 12 13 9 11 19 8 10 35 6 7 27 8 28 29 30 31 32 10 17 18 14 33 34 15 36 16 37 22 23 16 38 39 20 40 21 41 42 43 44 21 45 46 24 47 25 48 26 49 26 50 51 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 2 6 7 27 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 8.9282 8.9282 5.4641 7.1962 8.9282 8.0622 9.7942 8.0622 6.3301 7.1962 4.5981 9.7372 8.1192 3.732 9.4282 8.4282 6.3301 8.0622 5.4641 7.1962 8.0622 3.732 2.866 2.866 2 2 9.4651 7.8501 7.4516 9.4842 10.3312 10.1042 4.1996 4.9966 6.6592 10.3269 7.5295 9.7926 8.0638 5.7932 8.5991 6.0841 5.4641 4.8441 7.1962 8.5991 4.269 2.866 2.866 1.4631 1.4631 -0.7694 2.2306 -1.7694 -0.7694 1.2306 0.7306 0.7306 -0.2694 -2.2694 -1.7694 -2.2694 2.8184 2.8184 -1.7694 3.7694 3.7694 -3.2694 -2.2694 -0.7694 -3.7694 -3.2694 -0.7694 -2.2694 -0.2694 -1.7694 -0.7694 1.5406 1.3132 0.6229 0.1936 0.4206 1.2675 -2.7444 -2.7444 -0.4594 2.6268 2.6268 4.271 4.271 -3.5794 -1.9594 -0.7694 -0.1494 -0.7694 -4.3894 -3.5794 -0.4594 -2.8894 0.3506 -2.0794 -0.4594 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 9 9 10 12 13 14 14 15 17 18 20 22 23 24 25 12 13 7 10 17 18 15 16 22 23 16 20 21 21 24 25 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 429 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B200000000000000000000000000000016000000030600000000000000001D000001E00100000000C28C19A043EC093CC1000A8023577540082802031022008D8213874980860FAC0D191942008609400C8C8071080000E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[benzyl(methyl)amino]phenyl]-3-pyrrol-1-yl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[methyl-(phenylmethyl)amino]phenyl]-3-(1-pyrrolyl)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[benzyl(methyl)amino]phenyl]-3-pyrrol-1-ylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[benzyl(methyl)amino]phenyl]-3-pyrrol-1-ylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[methyl-(phenylmethyl)amino]phenyl]-3-pyrrol-1-yl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[benzyl(methyl)amino]phenyl]-3-pyrrol-1-yl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25N3O/c1-18(25-14-8-9-15-25)16-22(26)23-20-12-6-7-13-21(20)24(2)17-19-10-4-3-5-11-19/h3-15,18H,16-17H2,1-2H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WJWCBHYQLWDDTB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.199762429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC(=O)NC1=CC=CC=C1N(C)CC2=CC=CC=C2)N3C=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC(=O)NC1=CC=CC=C1N(C)CC2=CC=CC=C2)N3C=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.199762429 26 1 0 1 0 0 0 0 1 -1