49783005 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 8 8 8 8 7 7 7 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 22 23 23 13 15 19 23 21 23 11 12 13 8 15 33 15 17 36 9 10 24 11 25 26 12 27 28 29 30 31 32 14 16 34 35 37 38 39 18 20 19 40 21 22 41 22 42 43 44 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 2 1 1 1 2 2 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 3.732 8.0622 12.4725 12.4725 4.5981 7.1962 8.9282 6.3301 6.3301 5.4641 5.4641 4.5981 3.732 2.866 8.0622 2 9.7942 10.6603 11.5263 9.7942 11.5263 10.6603 13.0561 6.8671 6.5422 6.9407 5.8626 5.0656 5.0656 5.8626 4.386 3.9875 7.1962 3.2646 2.4675 8.9282 1.69 1.4631 2.31 10.6603 9.2573 10.6603 13.517 13.517 -1.81 -0.31 0.9947 -0.6147 -0.31 1.19 1.19 0.69 -0.31 1.19 -0.81 0.69 -0.81 -0.31 0.69 -0.81 0.69 1.19 0.69 -0.31 -0.31 -0.81 0.19 0.38 -0.8926 -0.2023 1.665 1.665 -1.285 -1.285 1.2726 0.5823 1.81 0.1649 0.1649 1.81 -0.2731 -1.12 -1.3469 1.81 -0.62 -1.43 -0.2247 0.6047 8 8 8 8 8 8 17 17 18 19 20 21 18 20 19 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C4000000000000048010000001E0010000000082CC1900733CE83C004008800255250008208002122000888810EEC889D2622C4F19BA4302A6ED61BCEE827B050030000400002000040000080000400008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-3-(1-propanoyl-4-piperidyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-3-[1-(1-oxopropyl)-4-piperidinyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-3-(1-propanoylpiperidin-4-yl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-3-(1-propionyl-4-piperidyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H21N3O4/c1-2-15(20)19-7-5-11(6-8-19)17-16(21)18-12-3-4-13-14(9-12)23-10-22-13/h3-4,9,11H,2,5-8,10H2,1H3,(H2,17,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HHAWKFZAWJQANW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.15320616 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H21N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.15320616 23 0 0 0 0 0 0 0 1 -1