70595699 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 8 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 21 22 22 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 18 25 19 26 13 20 27 21 28 24 29 8 10 13 9 30 31 12 32 33 11 34 35 14 15 16 17 22 19 36 18 37 21 38 23 39 20 20 24 40 41 42 24 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 51 52 53 54 55 56 57 58 4.5981 8.0622 4.5981 6.3301 2.866 4.5981 5.4641 5.4641 4.5981 6.3301 6.3301 4.5981 4.5981 7.1962 5.4641 3.732 5.4641 5.4641 7.1962 6.3301 3.732 3.732 5.4641 4.5981 3.732 8.9282 7.1962 2 5.4641 5.6762 6.0747 4.386 3.9875 6.5422 6.9407 7.7331 4.9272 3.1951 6.001 3.422 3.1951 4.042 6.001 3.422 3.1951 4.042 8.6182 9.4651 9.2382 7.5062 7.7331 6.8862 2.31 1.4631 1.69 5.1541 6.001 5.7741 4 4 2 5 -4 -5 0.5 -0.5 -1 1 2 -2 1 2.5 2.5 -2.5 -2.5 3.5 3.5 4 -3.5 0.5 -3.5 -4 3.5 3.5 5.5 -3.5 -5.5 -1.0826 -0.3923 -0.4174 -1.1077 0.4174 1.1077 2.19 2.19 -2.19 -2.19 1.0369 0.19 -0.0369 -3.81 4.0369 3.19 2.9631 2.9631 3.19 4.0369 4.9631 5.81 6.0369 -2.9631 -3.19 -4.0369 -6.0369 -5.81 -4.9631 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 14 15 16 17 18 19 21 23 14 15 16 17 19 18 21 23 20 20 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 476 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800000000000000000000000000000000000000306000000000000000014000001E00000000000C04C198063206830004008802215210008208002020000888000E8C880D272284B11B84302A65C6158AA807B0F0BE0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-<I>N</I>-[(3,4,5-trimethoxyphenyl)methyl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-homoveratryl-N-(3,4,5-trimethoxybenzyl)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H29NO6/c1-15(24)23(10-9-16-7-8-18(25-2)19(11-16)26-3)14-17-12-20(27-4)22(29-6)21(13-17)28-5/h7-8,11-13H,9-10,14H2,1-6H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UKPOCYJBDYCPDZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.19948764 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H29NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N(CCC1=CC(=C(C=C1)OC)OC)CC2=CC(=C(C(=C2)OC)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N(CCC1=CC(=C(C=C1)OC)OC)CC2=CC(=C(C(=C2)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.19948764 29 0 0 0 0 0 0 0 1 -1