4464571 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 8 8 7 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 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 13 19 7 9 10 10 12 31 16 7 8 20 21 22 23 11 24 25 16 26 27 28 29 30 13 14 15 17 32 18 33 18 34 35 36 37 38 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 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 6.3301 2.866 5.4641 4.5981 4.5981 6.3301 6.3301 7.1962 4.5981 5.4641 7.1962 4.5981 3.732 5.4641 3.732 4.5981 5.4641 4.5981 2 6.1181 5.7196 6.5422 6.9407 7.4082 7.8067 3.9875 4.386 7.8162 7.1962 6.5762 4.0611 6.001 3.1951 6.001 4.5981 1.69 1.4631 2.31 -0.75 -1.75 0.75 -0.75 3.25 2.25 1.25 2.75 1.25 -0.25 3.75 -1.75 -2.25 -2.25 -3.25 2.25 -3.25 -3.75 -2.25 2.8326 2.1423 0.6674 1.3577 2.1674 2.8577 1.3577 0.6674 3.75 4.37 3.75 -0.44 -1.94 -3.56 -3.56 -4.37 -1.7131 -2.56 -2.7869 8 8 8 8 8 8 12 12 13 14 15 17 13 14 15 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 324 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0733000000000000000000000000000000000000000300000000000000000010000001E0010000000080CC1900633C683C004009804244250008208002122000888000F6C888E2622C4B19B8530286CD613D8E8279040000000000000000010000000000000002000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-butyl-1-(cyanomethyl)-3-(2-methoxyphenyl)urea IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-butyl-1-(cyanomethyl)-3-(2-methoxyphenyl)urea IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-butyl-1-(cyanomethyl)-3-(2-methoxyphenyl)urea IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-butyl-1-(cyanomethyl)-3-(2-methoxyphenyl)urea IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-butyl-1-(cyanomethyl)-3-(2-methoxyphenyl)urea InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H19N3O2/c1-3-4-10-17(11-9-15)14(18)16-12-7-5-6-8-13(12)19-2/h5-8H,3-4,10-11H2,1-2H3,(H,16,18) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PCRPAQGJDBEFBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 261.147727 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H19N3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 261.31956 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCN(CC#N)C(=O)NC1=CC=CC=C1OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCN(CC#N)C(=O)NC1=CC=CC=C1OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 65.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 261.147727 19 0 0 0 0 0 0 0 1 2