70189566 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 17 17 8 8 7 7 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 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 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 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 24 24 24 26 26 26 27 27 28 28 29 30 30 31 32 32 33 33 34 34 35 35 36 36 29 31 23 25 11 13 16 12 14 17 23 27 65 25 28 66 37 73 74 38 75 76 12 23 39 25 40 18 24 41 15 42 43 19 26 44 21 45 46 20 47 48 22 49 50 20 51 52 53 54 22 55 56 57 58 59 60 61 62 63 64 29 30 31 32 33 34 67 35 36 68 37 69 37 70 38 71 38 72 1 1 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 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 11 5 12 23 39 3 1 12 6 11 25 40 3 1 13 5 18 24 41 3 1 15 14 19 26 44 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 2 7.1962 5.4641 6.3301 3.732 5.4641 3.732 7.1962 3.732 10.6603 4.5981 5.4641 2.866 4.5981 4.5981 3.732 6.3301 2 5.4641 6.3301 2.866 2 4.5981 2.3661 6.3301 3.732 3.732 8.0622 2.866 4.5981 8.0622 8.9282 2.866 4.5981 8.9282 9.7942 3.732 9.7942 4.0611 6.001 3.3044 3.9875 4.386 4.5981 4.3426 3.9441 6.5422 6.9407 1.3894 1.788 5.8626 5.0656 6.9407 6.5422 3.2646 2.4675 1.788 1.3894 1.8292 2.0562 2.9031 4.042 3.1951 3.422 3.112 7.1962 5.135 8.9282 2.3291 5.135 8.9282 10.3312 4.269 3.1951 11.1972 10.6603 -1.345 -0.345 -0.345 0.155 1.655 2.655 -0.345 1.655 -4.345 -0.345 1.155 1.655 1.155 3.155 4.155 2.655 3.155 1.655 4.655 4.155 3.155 2.655 0.155 0.2889 1.155 4.655 -1.345 1.155 -1.845 -1.845 0.155 1.655 -2.845 -2.845 -0.345 1.155 -3.345 0.155 0.845 1.965 0.7166 3.2627 2.5724 4.775 2.5473 3.2376 2.5724 3.2627 1.7627 1.0724 5.13 5.13 4.0473 4.7376 3.63 3.63 3.2376 2.5473 0.5989 -0.248 -0.021 5.1919 4.965 4.1181 -0.345 2.275 -1.535 2.275 -3.155 -3.155 -0.965 1.465 -4.655 -4.655 -0.035 -0.965 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 11 12 13 15 27 27 28 28 29 30 31 32 33 34 35 36 23 25 24 26 29 30 31 32 33 34 35 36 37 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 805 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000600000000000000000000000000000000003C7881000000000000014000001E02100000000D2AC1902432C083C0000088002552500082000021070008880188668808603AC1D3B1D42008609400C8C8071500000C00008000020000100001000004000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N'-bis(4-amino-2-chloro-phenyl)-2-(2-methyl-1-piperidyl)-3-(3-methyl-1-piperidyl)butanediamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N'-bis(4-amino-2-chlorophenyl)-2-(2-methyl-1-piperidinyl)-3-(3-methyl-1-piperidinyl)butanediamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>,<I>N</I>&apos;-bis(4-amino-2-chlorophenyl)-2-(2-methylpiperidin-1-yl)-3-(3-methylpiperidin-1-yl)butanediamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N'-bis(4-amino-2-chlorophenyl)-2-(2-methylpiperidin-1-yl)-3-(3-methylpiperidin-1-yl)butanediamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N'-bis(4-azanyl-2-chloranyl-phenyl)-2-(2-methylpiperidin-1-yl)-3-(3-methylpiperidin-1-yl)butanediamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N'-bis(4-amino-2-chloro-phenyl)-2-(2-methylpiperidino)-3-(3-methylpiperidino)succinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H38Cl2N6O2/c1-17-6-5-12-35(16-17)25(27(37)33-23-10-8-19(31)14-21(23)29)26(36-13-4-3-7-18(36)2)28(38)34-24-11-9-20(32)15-22(24)30/h8-11,14-15,17-18,25-26H,3-7,12-13,16,31-32H2,1-2H3,(H,33,37)(H,34,38) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JZTHXJGXXKXQSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.2433299 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H38Cl2N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCCN(C1)C(C(C(=O)NC2=C(C=C(C=C2)N)Cl)N3CCCCC3C)C(=O)NC4=C(C=C(C=C4)N)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCCN(C1)C(C(C(=O)NC2=C(C=C(C=C2)N)Cl)N3CCCCC3C)C(=O)NC4=C(C=C(C=C4)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.2433299 38 4 0 4 0 0 0 0 1 -1