70473092 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 8 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 13 8 9 10 12 25 13 48 49 23 55 56 7 11 12 13 8 27 28 29 30 14 15 31 16 17 32 18 19 20 33 34 35 36 37 38 39 40 41 42 43 44 21 45 22 46 24 47 23 50 23 51 26 52 26 53 54 2 1 1 1 1 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 6 7 11 12 13 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 56 7.5 3.5 5.134 7.866 6 6 5 4.5 3 3 6 6 7 2 3.5 2 3.5 6.866 5.134 6.866 6.866 5.134 6 6.866 5.134 6 4.4174 5.1077 5.0826 4.3923 3.62 3.62 2 1.38 2 4.0369 3.81 2.9631 2 1.38 2 2.9631 3.81 4.0369 7.403 4.597 7.403 8.403 7.866 7.403 4.597 7.403 4.597 6 5.4631 6.5369 -0.211 1.521 2.155 1.155 -3.345 0.655 0.655 1.521 2.387 0.655 -0.345 1.655 0.655 2.387 3.2531 0.655 -0.211 -0.845 -0.845 2.155 -1.845 -1.845 -2.345 3.155 3.155 3.655 0.4429 0.0444 1.7331 2.1316 2.387 0.655 3.007 2.387 1.767 2.9431 3.79 3.5631 1.275 0.655 0.035 -0.521 -0.748 0.099 -0.535 -0.535 1.845 0.845 1.775 -2.155 -2.155 3.465 3.465 4.275 -3.655 -3.655 8 8 3 8 8 8 8 8 8 8 8 8 8 3 3 6 11 11 12 18 19 20 21 22 24 25 12 25 7 18 19 20 21 22 24 23 23 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E07BA0000000000000000000000000000000000000003C400000000000000001C000001E00100000000E28C19E043EC093481000A8033577540082802031022008D8213864980820FAC0D591842008609000C8C8071C88C08F88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-aminophenyl)-4-(diisopropylamino)-2-(2-pyridyl)butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-aminophenyl)-4-[di(propan-2-yl)amino]-2-(2-pyridinyl)butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-aminophenyl)-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-aminophenyl)-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-aminophenyl)-4-[di(propan-2-yl)amino]-2-pyridin-2-yl-butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-aminophenyl)-4-(diisopropylamino)-2-(2-pyridyl)butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H30N4O/c1-15(2)25(16(3)4)14-12-21(20(23)26,19-7-5-6-13-24-19)17-8-10-18(22)11-9-17/h5-11,13,15-16H,12,14,22H2,1-4H3,(H2,23,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NAEIWMRFPPKRJN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.24196159 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H30N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N(CCC(C1=CC=C(C=C1)N)(C2=CC=CC=N2)C(=O)N)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N(CCC(C1=CC=C(C=C1)N)(C2=CC=CC=N2)C(=O)N)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 85.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.24196159 26 1 0 1 0 0 0 0 1 -1