70522714 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 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 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 11 12 12 12 13 13 14 14 16 16 16 17 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 27 27 27 28 28 28 29 29 29 15 18 22 27 24 28 26 29 9 10 11 13 14 18 15 46 47 12 15 30 13 31 32 14 33 34 16 17 35 36 37 38 39 40 41 42 43 44 45 19 20 48 21 49 22 23 24 25 50 26 26 51 52 53 54 55 56 57 58 59 60 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 1 1 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 9 6 12 15 30 3 1 19 18 48 20 49 21 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 8.0622 4.5981 2.866 2.866 4.5981 8.0622 6.3301 9.7942 8.9282 7.1962 8.0622 9.7942 6.3301 7.1962 8.9282 10.6603 9.7942 5.4641 5.4641 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 2.866 5.4641 8.3913 7.5947 6.7976 8.2742 8.6728 9.2573 6.1181 5.7196 6.7976 7.5947 10.9703 11.1972 10.3503 9.1742 9.7942 10.4142 9.7942 10.3312 6.001 4.0611 6.001 6.001 1.69 1.4631 2.31 2.246 2.866 3.486 5.1541 6.001 5.7741 4.44 1.44 -1.56 -3.56 -4.56 2.44 1.44 4.44 2.94 2.94 1.44 2.44 2.44 0.94 3.94 2.94 1.44 0.94 -0.06 -0.56 -1.56 -2.06 -2.06 -3.06 -3.06 -3.56 -2.06 -4.56 -5.06 3.25 3.415 3.415 0.8574 1.5477 2.13 3.0226 2.3323 0.4651 0.4651 2.4031 3.25 3.4769 1.44 0.82 1.44 5.06 4.13 -0.37 -0.25 -1.75 -3.37 -1.5231 -2.37 -2.5969 -4.56 -5.18 -4.56 -5.5969 -5.37 -4.5231 3 8 8 8 8 8 8 9 21 21 22 23 24 25 12 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 575 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C4000000000000000010000001E00100000000D2CC198063206834004008802215210008208002020000888018E88C80D673284B13A94302225D6158AA98780E03C0E20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-[4-[(E)-1-oxo-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]-1-piperazinyl]butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-[4-[(<I>E</I>)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]butanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]butanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)acryloyl]piperazino]butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H31N3O5/c1-14(2)18(21(22)26)24-12-10-23(11-13-24)17(25)9-7-15-6-8-16(27-3)20(29-5)19(15)28-4/h6-9,14,18H,10-13H2,1-5H3,(H2,22,26)/b9-7+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DTLIVWMSZLQKJM-VQHVLOKHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.22637110 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H31N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C(=O)N)N1CCN(CC1)C(=O)C=CC2=C(C(=C(C=C2)OC)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C(=O)N)N1CCN(CC1)C(=O)/C=C/C2=C(C(=C(C=C2)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.22637110 29 1 0 1 1 1 0 0 1 -1