69357455 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 51 52 53 54 55 8 8 8 7 7 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 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 11 21 24 23 25 6 9 11 10 12 13 7 10 26 8 27 28 9 29 30 31 32 33 34 14 15 35 36 16 37 38 17 39 40 41 42 43 44 45 18 46 19 20 21 47 22 48 23 23 49 50 51 52 53 54 55 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 6 4 7 10 26 3 1 14 11 39 17 18 46 3 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 51 52 53 54 55 8.0622 4.5981 2.866 7.1962 9.6994 8.0052 7.6962 6.6962 6.3871 8.9562 7.1962 10.6504 9.4915 6.3301 11.3936 10.2346 6.3301 5.4641 5.4641 4.5981 4.5981 3.732 3.732 5.4641 2 8.1022 7.6313 8.3026 6.0897 6.761 6.0771 5.8207 9.4448 8.6652 11.139 10.3594 8.9166 9.1629 5.7932 10.9787 11.8543 11.8084 9.8197 10.6954 10.6495 6.8671 6.001 4.5981 3.1951 5.7741 6.001 5.1541 1.69 1.4631 2.31 -0.2024 3.7976 2.7976 -1.7024 -2.6503 -2.2902 -3.2412 -3.2412 -2.2902 -1.9812 -0.7024 -2.3413 -3.6285 -0.2024 -3.0104 -4.2976 0.7976 1.2976 2.2976 0.7976 2.7976 1.2976 2.2976 4.2976 2.2976 -1.6778 -3.8579 -3.3702 -3.3702 -3.8579 -1.7533 -2.5424 -1.5995 -1.4338 -1.9596 -1.7939 -3.3962 -4.1542 -0.5124 -3.4712 -3.4253 -2.5497 -4.7583 -4.7124 -3.8368 1.1076 2.6076 0.1776 0.9876 3.7606 4.6076 4.8345 2.8345 1.9876 1.7606 3 1 8 8 8 8 8 8 6 14 18 18 19 20 21 22 10 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000160000000300000000000000000010000001E00000000000C2CC198063206830004008802215210008208002020000888000E88C80D662284B11A94302224C6118AA98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(diethylaminomethyl)-1-pyrrolidinyl]-3-(3,4-dimethoxyphenyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(diethylaminomethyl)pyrrolidino]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H30N2O3/c1-5-21(6-2)15-17-8-7-13-22(17)20(23)12-10-16-9-11-18(24-3)19(14-16)25-4/h9-12,14,17H,5-8,13,15H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JXORMXDYEFRUIB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.22564282 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H30N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CC1CCCN1C(=O)C=CC2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CC1CCCN1C(=O)C=CC2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.22564282 25 1 0 1 1 0 1 0 1 -1