56377336 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 52 53 54 55 56 57 58 59 60 17 8 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 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 25 26 26 27 27 28 28 29 25 16 17 22 11 13 15 14 17 43 16 19 20 22 24 56 10 11 14 30 12 31 32 33 34 13 35 36 37 38 39 40 16 41 42 18 21 44 45 22 46 47 48 49 50 23 51 52 53 54 55 25 26 27 28 57 29 58 29 59 60 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 10 11 14 30 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 52 53 54 55 56 57 58 59 60 6.3301 7.1962 2 6.3301 5.4641 3.732 6.3301 8.0622 4.5981 5.4641 4.5981 6.3301 6.3301 3.732 5.4641 6.3301 2.866 2.866 7.1962 5.4641 2 7.1962 2 8.0622 7.1962 8.9282 7.1962 8.9282 8.0622 4.5981 5.8626 5.0656 3.9875 4.386 6.9407 6.5422 6.5422 6.9407 3.1215 3.52 4.8535 5.252 4.269 3.4766 3.0781 7.8067 7.4082 5.1541 4.9272 5.7741 1.3894 1.788 2.62 2 1.38 8.5991 9.4651 6.6592 9.4651 8.0622 -4.75 -0.25 3.75 -3.75 0.75 3.75 -1.75 -3.75 2.25 2.75 1.25 2.25 1.25 2.75 -0.25 -0.75 4.25 5.25 -2.25 -2.25 5.75 -3.25 6.75 -4.75 -5.25 -5.25 -6.25 -6.25 -6.75 2.87 3.225 3.225 1.3577 0.6674 2.1423 2.8326 0.6674 1.3577 2.8577 2.1674 -0.1423 -0.8326 4.06 5.1423 5.8326 -2.3577 -1.6674 -1.7131 -2.56 -2.7869 5.8577 5.1674 6.75 7.37 6.75 -3.44 -4.94 -6.56 -6.56 -7.37 3 8 8 8 8 8 8 9 24 24 25 26 27 28 14 25 26 27 28 29 29 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000400000000000000000000000000000000003C4000000000000000010000001E02100000000D0AC1902432C083C00000880025525000820000210700088881886688086032C1D3B1D42008609600C8C8071000000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[1-[2-[[2-(2-chloroanilino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]-3-piperidyl]methyl]butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-piperidinyl]methyl]butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]piperidin-3-yl]methyl]butanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]piperidin-3-yl]methyl]butanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[1-[2-[[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]-methyl-amino]-2-oxidanylidene-ethyl]piperidin-3-yl]methyl]butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[1-[2-[[2-(2-chloroanilino)-2-keto-ethyl]-methyl-amino]-2-keto-ethyl]-3-piperidyl]methyl]butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H31ClN4O3/c1-3-7-19(27)23-12-16-8-6-11-26(13-16)15-21(29)25(2)14-20(28)24-18-10-5-4-9-17(18)22/h4-5,9-10,16H,3,6-8,11-15H2,1-2H3,(H,23,27)(H,24,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FVKGNACGLOFJJO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.2084686 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H31ClN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)NCC1CCCN(C1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)NCC1CCCN(C1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.2084686 29 1 0 1 0 0 0 0 1 -1