4168 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 17 8 8 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 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 20 20 20 19 15 20 13 7 8 9 10 13 29 18 38 39 10 21 22 11 25 26 12 27 28 23 24 30 31 32 33 34 35 14 15 16 17 19 36 18 37 19 40 41 42 1 1 1 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 2 1 1 1 1 2 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 6.3301 2.866 3.732 6.3301 5.4641 4.5981 6.3301 7.1962 5.4641 5.4641 7.1962 5.4641 4.5981 4.5981 3.732 5.4641 3.732 4.5981 5.4641 2 6.5422 6.9407 5.252 4.8535 7.4082 7.8067 4.8535 5.252 6.001 7.8162 7.1962 6.5762 6.0841 5.4641 4.8441 6.001 3.1951 4.0611 5.135 1.69 1.4631 2.31 -3.095 -1.095 0.405 2.905 0.405 -4.095 1.905 3.405 3.405 1.405 4.405 4.405 -0.095 -1.095 -1.595 -1.595 -2.595 -3.095 -2.595 -1.595 1.3224 2.0127 1.9876 1.2973 2.8224 3.5127 3.5127 2.8224 0.095 4.405 5.025 4.405 4.405 5.025 4.405 -1.285 -2.905 -4.405 -4.405 -1.0581 -1.905 -2.1319 8 8 8 8 8 8 14 14 15 16 17 18 15 16 17 19 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000040000000000000000000000000000000000300000000000000000010000001E02100000000C0EC1982632C683C004008802255250008208002427000088810E6EC80C663685B69B94316866F61988E98798D9219E08200022000800101040004400100020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-5-chloro-<I>N</I>-[2-(diethylamino)ethyl]-2-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-azanyl-5-chloranyl-N-[2-(diethylamino)ethyl]-2-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TTWJBBZEZQICBI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.1400546 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H22ClN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.79 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.1400546 20 0 0 0 0 0 0 0 1 -1