4883 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 9 12 7 33 18 6 8 24 15 18 38 7 20 21 9 22 10 11 23 25 26 27 28 29 30 31 32 13 14 16 34 17 35 16 17 36 37 19 39 40 41 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 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 7 2 6 9 22 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 5.4641 5.4641 7.1962 3.732 5.4641 3.732 4.5981 2.866 4.5981 2.866 2 5.4641 6.3301 4.5981 5.4641 6.3301 4.5981 6.3301 6.3301 3.52 3.1215 4.5981 2.866 4.269 4.386 3.9875 2.246 2.866 3.486 2.31 1.4631 1.69 5.4641 6.8671 4.0611 6.8671 4.0611 4.9272 6.9501 6.3301 5.7101 -0.5 -2.5 3.5 -3.5 3.5 -2.5 -2 -4 -1 -5 -3.5 0.5 1 1 2.5 2 2 4 5 -1.9174 -2.6077 -2.62 -3.38 -3.81 -0.4174 -1.1077 -5 -5.62 -5 -2.9631 -3.19 -4.0369 -3.12 0.69 0.69 2.31 2.31 3.81 5 5.62 5 3 8 8 8 8 8 8 7 12 12 13 14 15 15 2 13 14 16 17 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 263 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000000000000000000000000000000000000000300000000000000000010000001E0010080000083CE1900632C682C006008800255250008208002122000888800E6C880F3622C4B19B863828E6D411DBE807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DURULFYMVIFBIR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.16304257 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H22N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.16304257 19 1 0 1 0 0 0 0 1 -1