155557 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 8 7 6 6 6 6 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 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 14 14 15 15 15 16 16 17 17 18 18 19 19 20 13 13 14 15 4 5 6 7 8 9 21 22 23 24 25 26 27 28 29 11 30 12 31 11 12 13 32 33 16 17 34 35 36 18 37 19 38 20 39 20 40 41 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 34 35 36 37 38 39 40 41 4.5981 2.866 3.732 3.732 3.732 4.732 2.732 4.5981 2.866 3.732 4.5981 2.866 3.732 2.866 2 3.732 2 3.732 2 2.866 4.352 3.732 3.112 4.732 5.352 4.732 2.732 2.112 2.732 5.135 2.3291 5.135 2.3291 2.31 1.4631 1.69 4.269 1.4631 4.269 1.4631 2.866 -1.25 -1.25 3.25 2.25 4.25 3.25 3.25 1.75 1.75 0.25 0.75 0.75 -0.75 -2.25 -0.75 -2.75 -2.75 -3.75 -3.75 -4.25 4.25 4.87 4.25 2.63 3.25 3.87 3.87 3.25 2.63 2.06 2.06 0.44 0.44 -0.2131 -0.44 -1.2869 -2.44 -2.44 -4.06 -4.06 -4.87 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 9 10 10 14 14 16 17 18 19 8 9 11 12 11 12 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 317 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A2000000000000000000000000000000000000000306000000000000000014000001E00000000000E0881980432C0830000008802255250008200002502000888010864C8082032C09591842108608600C8C9871888C08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-tert-butyl-N-methyl-N-phenyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-tert-butyl-N-methyl-N-phenylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-<I>tert</I>-butyl-<I>N</I>-methyl-<I>N</I>-phenylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-tert-butyl-N-methyl-N-phenylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-tert-butyl-N-methyl-N-phenyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-tert-butyl-N-methyl-N-phenyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21NO/c1-18(2,3)15-12-10-14(11-13-15)17(20)19(4)16-8-6-5-7-9-16/h5-13H,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HIYAQBUTHPUUSV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.162314293 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)C(=O)N(C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)C(=O)N(C)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.162314293 20 0 0 0 0 0 0 0 1 -1