4284 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 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 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 5 3 4 5 7 17 18 8 15 16 6 9 11 22 23 24 19 20 21 10 25 12 14 13 26 13 27 28 29 30 31 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 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 2.866 4.5981 4.5981 5.4641 3.732 3.732 5.4641 6.3301 2.866 2.866 4.5981 3.732 4.5981 2 5.0656 5.8626 4.386 3.9875 6.6401 6.8671 6.0201 5.7741 6.001 5.1541 2.3291 5.135 3.732 5.135 1.69 1.4631 2.31 1 1 2 0.5 0.5 -0.5 2.5 1 -1 -2 -1 -2.5 -2 -2.5 0.0251 0.0251 2.5826 1.8923 0.4631 1.31 1.5369 1.9631 2.81 3.0369 -0.69 -0.69 -3.12 -2.31 -1.9631 -2.81 -3.0369 8 8 8 8 8 8 6 6 9 10 11 12 9 11 10 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 187 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E0722000000000000000000000000000000000000000300000000000000000010000001E00000000000C00C198043200830000008802215210008200002400000888010804C80820328095118421086086008889871888408E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 N,N-diethyl-3-methyl-benzamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 N,N-diethyl-3-methylbenzamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 N,N-diethyl-3-methylbenzamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 N,N-diethyl-3-methyl-benzamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 N,N-diethyl-3-methyl-benzamide InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 MMOXZBCLCQITDF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.04.04 2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 191.131014 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C12H17NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 191.26948 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CCN(CC)C(=O)C1=CC(=CC=C1)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CCN(CC)C(=O)C1=CC(=CC=C1)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 20.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 191.131014 14 0 0 0 0 0 0 0 1 1