77991 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 8 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 15 17 17 17 18 18 18 12 16 16 5 10 11 15 16 17 6 7 19 8 9 20 21 22 12 23 13 24 25 26 27 28 29 30 14 14 31 32 18 33 34 35 36 37 38 39 40 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 3 7 6 19 2 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 3.732 4.5981 6.3301 2.866 5.4641 5.4641 4.5981 4.5981 6.3301 6.3301 7.1962 4.5981 6.3301 5.4641 2.866 3.732 2 2 5.4641 4.9081 4.0611 4.2881 4.0611 6.8671 6.9501 6.3301 5.7101 6.8862 7.7331 7.5062 6.8671 5.4641 3.0781 3.4766 2.31 1.4631 1.69 1.69 1.4631 2.31 -0.75 -2.25 2.75 -2.25 2.25 1.25 2.75 0.75 0.75 3.75 2.25 -0.25 -0.25 -0.75 -3.25 -1.75 -1.75 -3.75 2.87 3.2869 3.06 2.2131 1.06 1.06 3.75 4.37 3.75 1.7131 1.94 2.7869 -0.56 -1.37 -3.8326 -3.1423 -1.2131 -1.44 -2.2869 -3.2131 -4.06 -4.2869 6 8 8 8 8 8 8 5 6 6 8 9 12 13 3 8 9 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 269 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000000000000000000000000000000000000000300000000000000000010000001E00000000000C2CC19804320E830004008802204218008208002020000888000E0C880C262284B11B8C322864C61108A807B0C0B00E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methyl-carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-N-methylcarbamic acid [3-[(1S)-1-(dimethylamino)ethyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-[(1<I>S</I>)-1-(dimethylamino)ethyl]phenyl] <I>N</I>-ethyl-<I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methyl-carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-N-methyl-carbamic acid [3-[(1S)-1-(dimethylamino)ethyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XSVMFMHYUFZWBK-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.168127949 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H22N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.168127949 18 1 1 0 0 0 0 0 1 -1