55741297 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 8 8 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 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 22 23 24 25 25 25 25 26 26 26 27 27 29 29 29 30 30 30 13 18 29 27 28 28 8 9 12 10 11 13 13 19 41 10 31 32 11 33 34 35 36 37 38 14 15 16 39 17 40 18 42 18 43 20 21 23 44 24 45 23 24 28 46 47 26 27 48 49 30 50 51 52 53 57 58 59 54 55 56 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 48 49 50 51 52 53 54 55 56 57 58 59 6.3301 5.4641 3.732 5.4641 5.4641 5.4641 4.5981 4.5981 6.3301 4.5981 6.3301 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 5.4641 4.5981 3.732 5.4641 4.5981 3.732 5.4641 2.866 2.866 3.732 4.5981 6.3301 2 4.386 3.9875 6.9407 6.5422 3.9875 4.386 6.5422 6.9407 4.0611 6.8671 4.0611 4.0611 6.8671 3.1951 6.001 3.1951 6.001 2.654 2.2554 3.0781 3.4766 3.9441 4.3426 1.69 1.4631 2.31 6.6401 6.8671 6.0201 -0.25 7.25 -4.75 -4.75 3.25 1.25 -0.25 2.75 2.75 1.75 1.75 4.25 0.25 4.75 4.75 5.75 5.75 6.25 -1.25 -1.75 -1.75 -3.25 -2.75 -2.75 -6.25 -7.25 -5.75 -4.25 7.75 -7.75 3.3326 2.6423 2.6423 3.3326 1.8577 1.1674 1.1674 1.8577 4.44 4.44 0.06 6.06 6.06 -1.44 -1.44 -3.06 -3.06 -5.6674 -6.3577 -7.8326 -7.1423 -6.3326 -5.6423 -7.2131 -8.06 -8.2869 7.2131 8.06 8.2869 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 16 17 19 19 20 21 22 22 14 15 16 17 18 18 20 21 23 24 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 535 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C6080000000000000014000001E00100000000C0CE1980633CE83C00400880224D258008208002522000888010E6CC88C6632C4B59B9631286CD613C8E9A7B8D9239E08400000000000001080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[[4-(4-methoxyphenyl)-1-piperazinyl]-oxomethyl]amino]benzoic acid butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-[[4-(4-methoxyphenyl)piperazin-1-yl]carbonylamino]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoic acid butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H29N3O4/c1-3-4-17-30-22(27)18-5-7-19(8-6-18)24-23(28)26-15-13-25(14-16-26)20-9-11-21(29-2)12-10-20/h5-12H,3-4,13-17H2,1-2H3,(H,24,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PITHLDKGEOAYAZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.21580641 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H29N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC(=O)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC(=O)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.21580641 30 0 0 0 0 0 0 0 1 -1