9363 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 16 7 13 16 15 30 5 6 7 9 17 18 10 19 20 8 11 12 21 22 23 24 25 26 13 27 14 28 15 15 29 31 32 33 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 3.732 2.866 4.5981 5.4641 5.4641 6.3301 4.5981 4.5981 6.3301 7.1962 3.732 5.4641 3.732 5.4641 4.5981 2 5.252 4.8535 5.9316 6.7287 6.6401 6.8671 6.0201 7.5062 7.7331 6.8862 3.1951 6.001 6.001 5.135 2.31 1.4631 1.69 1.655 -1.845 -2.845 1.655 2.655 1.155 1.155 0.155 3.155 1.655 -0.345 -0.345 -1.345 -1.345 -1.845 -1.345 3.2376 2.5473 0.6801 0.6801 2.6181 3.465 3.6919 1.1181 1.965 2.1919 -0.035 -0.035 -1.655 -3.155 -0.8081 -1.035 -1.8819 8 8 8 8 8 8 8 8 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 228 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00000800000C04C198063206830006008802215210008208002420000888010E8CC80D263286B51B84712B64C6118BB987BADC12CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethyl-4-hydroxy-3-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethyl-4-hydroxy-3-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-diethyl-4-hydroxy-3-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethyl-4-hydroxy-3-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethyl-3-methoxy-4-oxidanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethyl-4-hydroxy-3-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BQJODPIMMWWMFC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.12084340 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H17NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.12084340 16 0 0 0 0 0 0 0 1 -1