65817083 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 17 8 8 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 15 15 15 16 16 17 17 18 18 19 20 20 21 19 13 14 8 9 12 10 11 29 13 15 32 14 16 33 10 13 22 11 23 24 25 26 27 28 14 30 31 34 35 36 17 18 19 37 20 38 21 21 39 40 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 2 1 1 1 2 1 2 1 1 1 8 4 10 13 22 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 8.0622 3.732 7.1962 5.4641 5.4641 2.866 6.3301 4.5981 6.3301 4.5981 6.3301 5.4641 3.732 6.3301 2 7.1962 7.1962 8.0622 8.0622 8.9282 8.9282 4.5981 6.5422 6.9407 4.386 3.9875 6.9407 6.5422 5.4641 4.8535 5.252 2.866 5.7932 1.69 1.4631 2.31 6.6592 8.0622 9.4651 9.4651 -4.06 0.44 0.44 1.44 3.44 1.94 -1.06 1.94 1.94 2.94 2.94 0.44 1.44 -0.06 1.44 -1.56 -2.56 -1.06 -3.06 -1.56 -2.56 1.32 1.3574 2.0477 3.5226 2.8323 2.8323 3.5226 4.06 0.5477 -0.1426 2.56 -1.37 1.9769 1.13 0.9031 -2.87 -0.44 -1.25 -2.87 3 8 8 8 8 8 8 8 16 16 17 18 19 20 13 17 18 19 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 380 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B0000400000000000000000000000000000000003C4000000000000000010000001E0210000000082AC1902432C083C0000088002552500082000021070008888188668808602AC1D3B1942008609600C8C8071000000000000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-chloroanilino)-2-oxo-ethyl]-N-methyl-piperazine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2-piperazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-chloroanilino)-2-oxoethyl]-<I>N</I>-methylpiperazine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[(3-chlorophenyl)amino]-2-oxidanylidene-ethyl]-N-methyl-piperazine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3-chloroanilino)-2-keto-ethyl]-N-methyl-piperazine-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H19ClN4O2/c1-16-14(21)12-8-17-5-6-19(12)9-13(20)18-11-4-2-3-10(15)7-11/h2-4,7,12,17H,5-6,8-9H2,1H3,(H,16,21)(H,18,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZMPYYEZYCWJKEG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.1196536 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H19ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.78 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)C1CNCCN1CC(=O)NC2=CC(=CC=C2)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)C1CNCCN1CC(=O)NC2=CC(=CC=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 73.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.1196536 21 1 0 1 0 0 0 0 1 -1