56642832 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 17 17 8 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 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 27 13 52 22 27 7 8 11 6 9 10 15 9 28 29 10 30 31 32 33 34 35 12 36 37 13 14 16 17 38 19 39 18 40 18 41 42 20 43 21 44 22 23 24 25 45 26 46 26 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 6 -1 5 15 39 19 2 1 19 15 43 20 44 21 2 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 10.0632 5.2331 1.403 7.4651 5.7331 4.8671 7.4651 6.5991 6.5991 5.7331 8.3312 9.1972 10.0632 9.1972 4.001 10.9292 10.0632 10.9292 4.001 3.135 3.135 2.269 4.001 2.269 4.001 3.135 0.5369 8.0757 7.6772 6.2006 6.9976 6.9976 6.2006 5.1225 5.521 7.9326 8.7297 8.6602 3.4641 11.4662 10.0632 11.4662 4.538 2.5981 4.538 1.732 4.538 3.135 0.2269 0 0.8469 6.2331 2.62 8.24 2.62 4.12 5.12 5.62 5.12 3.62 5.62 4.12 3.62 4.12 3.62 5.12 5.12 4.12 5.62 5.12 4.12 3.62 2.62 2.12 2.12 1.12 1.12 0.62 2.12 5.0123 5.7026 3.145 3.145 6.095 6.095 4.2277 3.5374 3.145 3.145 5.43 5.43 3.81 6.24 5.43 3.81 3.93 2.43 0.81 0.81 0 2.6569 1.81 1.5831 8.24 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 16 17 21 21 22 23 24 25 13 14 16 17 18 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 462 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000600000000000000000000000000000000003C6080000000000000014000001E02080000000C06C19826320683000400A002306300009208002025001888001E0E980C662285B31B94302864C81188A80790C0200E00000000000900000000000000120000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,E)-N-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-3-(2-methoxyphenyl)-2-propen-1-imine;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>,<I>E</I>)-<I>N</I>-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-[4-(2-chlorobenzyl)piperazino]-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amine;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24ClN3O.ClH/c1-26-21-11-5-3-7-18(21)9-6-12-23-25-15-13-24(14-16-25)17-19-8-2-4-10-20(19)22;/h2-12H,13-17H2,1H3;1H/b9-6+,23-12-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UQCQJIHLTKDYSH-DMGDOHPDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.1374678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H25Cl2N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1C=CC=NN2CCN(CC2)CC3=CC=CC=C3Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1/C=C/C=N\N2CCN(CC2)CC3=CC=CC=C3Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 28.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.1374678 27 0 0 0 2 2 0 0 2 -1