59069172 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 42 43 44 45 46 47 48 49 50 8 7 7 7 6 6 6 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 10 5 8 9 6 7 10 11 12 6 26 27 28 29 12 14 15 30 31 16 32 33 11 13 17 18 34 35 19 36 37 38 39 40 41 42 20 43 21 22 20 44 45 23 46 24 47 25 48 25 49 50 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 42 43 44 45 46 47 48 49 50 6.3981 5.5321 4.666 4.666 5.5321 4.666 3.8 6.3981 4.666 5.5321 5.5321 3.8 6.3981 2.9061 6.3981 4.666 2.9061 6.3981 2 2 5.5321 7.2641 5.5321 7.2641 6.3981 6.1426 5.7441 4.0555 4.454 7.0087 6.6101 4.454 4.0555 6.6101 7.0087 2.9132 5.7781 6.3981 7.0181 4.046 4.666 5.286 2.9132 1.4643 1.4643 4.9951 7.801 4.9951 7.801 6.3981 -0.5 -3 -0.5 1.5 -2 -1.5 -0 -3.5 -3.5 0 1 1 1.5 -0.5347 -4.5 -4.5 1.5347 2.5 -0.0208 1.0208 3 3 4 4 4.5 -2.1077 -1.4174 -1.3923 -2.0826 -3.6077 -2.9174 -2.9174 -3.6077 0.9174 1.6077 -1.1546 -4.5 -5.12 -4.5 -4.5 -5.12 -4.5 2.1546 -0.3329 1.3329 2.69 2.69 4.31 4.31 5.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 7 10 12 14 17 18 18 19 21 22 23 24 7 10 11 12 12 14 11 17 19 20 21 22 20 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 466 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00000000000C08C1980432C083000000A80325725400820000210200088801387488086032C09191942008608600C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-[2-(diethylamino)ethyl]quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(diethylamino)ethyl]-3-(phenylmethyl)-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-[2-(diethylamino)ethyl]quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-[2-(diethylamino)ethyl]quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(diethylamino)ethyl]-3-(phenylmethyl)quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-[2-(diethylamino)ethyl]quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25N3O/c1-3-23(4-2)14-15-24-20-13-9-8-12-18(20)22-19(21(24)25)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BMQUMOXESXLRQE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.199762429 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCN1C2=CC=CC=C2N=C(C1=O)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCN1C2=CC=CC=C2N=C(C1=O)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.199762429 25 0 0 0 0 0 0 0 1 -1