70538429 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 56 57 58 59 60 61 62 63 8 8 8 8 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 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 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 26 28 28 28 29 29 29 30 30 30 15 16 25 28 26 29 27 30 9 10 13 11 12 15 16 18 44 11 31 32 12 33 34 35 36 37 38 14 39 40 16 41 42 17 19 43 20 21 45 22 46 47 48 49 50 51 52 23 24 26 53 25 54 27 27 55 56 57 58 59 60 61 62 63 2 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 17 15 43 19 46 22 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 4.5981 10.6603 6.3301 2.866 4.5981 8.0622 6.3301 9.7942 7.1962 8.0622 6.3301 7.1962 8.9282 8.9282 5.4641 9.7942 5.4641 10.6603 4.5981 10.6603 11.5263 4.5981 3.732 5.4641 5.4641 3.732 4.5981 7.1962 2 3.732 7.5947 6.7976 8.2742 8.6728 6.1181 5.7196 6.7976 7.5947 9.1403 9.5388 8.7162 8.3176 6.001 9.2573 10.6603 4.0611 11.2803 10.6603 10.0403 11.2163 12.0632 11.8363 3.1951 6.001 7.5062 7.7331 6.8862 2.31 1.4631 1.69 3.422 3.1951 4.042 0.5 3 -4.5 -4.5 -5.5 1.5 0.5 4.5 2 0.5 1.5 0 2 3 0 3.5 -1 5 -1.5 6 4.5 -2.5 -3 -3 -4 -4 -4.5 -4 -4 -6 2.475 2.475 -0.0826 0.6077 2.0826 1.3923 -0.4749 -0.4749 1.4174 2.1077 3.5826 2.8923 -1.31 4.81 4.38 -1.19 6 6.62 6 3.9631 4.19 5.0369 -2.69 -2.69 -4.5369 -3.69 -3.4631 -3.4631 -3.69 -4.5369 -5.4631 -6.31 -6.5369 8 8 8 8 8 8 22 22 23 24 25 26 23 24 26 25 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B38000000000000000000000000000000000000003C4000000000000000010000001E00100000000C2CC19806320683C004008802215210008208002020000888810E88C80D672A84711A94302225D6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-isopropyl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[(E)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1-piperazinyl]-N-propan-2-ylpropanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-propan-2-yl-3-[4-[(<I>E</I>)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-propan-2-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-propan-2-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-isopropyl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)acryloyl]piperazino]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H33N3O5/c1-16(2)23-20(26)8-9-24-10-12-25(13-11-24)21(27)7-6-17-14-18(28-3)22(30-5)19(15-17)29-4/h6-7,14-16H,8-13H2,1-5H3,(H,23,26)/b7-6+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SNAMGYVSRRDIHH-VOTSOKGWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.24202116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H33N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC(=O)CCN1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC(=O)CCN1CCN(CC1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.24202116 30 0 0 0 1 1 0 0 1 -1