31099 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 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 16 16 16 7 15 15 12 13 14 6 12 15 16 28 8 9 8 10 17 11 18 11 19 20 21 22 23 24 25 26 27 29 30 31 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 5.4641 7.1962 2.866 3.732 6.3301 4.5981 5.4641 4.5981 5.4641 6.3301 6.3301 3.732 2.866 2 6.3301 7.1962 4.0611 5.4641 6.8671 6.8671 4.269 2.246 2.866 3.486 2.31 1.4631 1.69 5.7932 7.5062 7.7331 6.8862 1.75 1.75 -2.75 -1.25 3.25 -0.75 0.75 0.25 -1.25 0.25 -0.75 -2.25 -3.75 -2.25 2.25 3.75 0.56 -1.87 0.56 -1.06 -2.56 -3.75 -4.37 -3.75 -1.7131 -1.94 -2.7869 3.56 3.2131 4.06 4.2869 8 8 8 8 8 8 6 6 7 7 9 10 8 9 8 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 254 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 00000371C0733000000000000000000000000000000000000000300000000000000000010000001E0010000000080C81900433CE83C00400A80024437C008208012022000988800E6C890C262284B19B88322066C21908E8079050010000000002000000000000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(dimethylaminomethyleneamino)phenyl] N-methylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid [3-(dimethylaminomethylideneamino)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(dimethylaminomethylideneamino)phenyl] <I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(dimethylaminomethylideneamino)phenyl] N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(dimethylaminomethylideneamino)phenyl] N-methylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid [3-(dimethylaminomethyleneamino)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RMFNNCGOSPBBAD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.116426730 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H15N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)OC1=CC=CC(=C1)N=CN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)OC1=CC=CC(=C1)N=CN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.116426730 16 0 0 0 0 0 0 0 1 -1