52108964 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 57 58 59 8 7 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 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 4 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 14 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 28 29 29 29 16 29 7 8 11 9 10 12 11 13 38 13 18 19 11 15 9 30 31 10 32 33 34 35 36 37 16 17 14 15 20 21 22 23 39 25 40 41 26 42 43 27 44 28 45 24 46 24 47 48 49 50 51 52 53 54 28 55 56 57 58 59 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 9.8622 6.3981 8.1301 5.5321 4.666 4.666 6.3981 7.2641 7.2641 8.1301 5.5321 8.9962 4.666 3.8 3.8 9.8622 8.9962 5.5321 3.8 2.9061 2.9061 10.7282 9.8622 10.7282 5.5321 3.8 2 2 10.7282 6.186 5.7875 6.8656 7.6626 7.6626 6.8656 8.3422 8.7407 6.069 8.4592 6.1426 5.7441 3.588 3.1894 2.9132 2.9132 11.2651 9.8622 11.2651 4.9121 5.5321 6.1521 3.18 3.8 4.42 1.4643 1.4643 10.4182 11.2651 11.0382 0.75 0.75 1.75 -0.75 -2.25 0.75 1.75 0.25 2.25 0.75 0.25 2.25 -1.25 -0.75 0.25 1.75 3.25 -2.75 -2.75 -1.2847 0.7847 2.25 3.75 3.25 -3.75 -3.75 -0.7708 0.2708 0.25 2.3326 1.6423 -0.2249 -0.2249 2.725 2.725 0.1674 0.8577 -1.06 3.56 -2.8577 -2.1674 -2.1674 -2.8577 -1.9046 1.4046 1.94 4.37 3.56 -3.75 -4.37 -3.75 -3.75 -4.37 -3.75 -1.0829 0.5829 -0.2869 -0.06 0.7869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 12 12 13 14 14 15 16 17 20 21 22 23 27 11 13 11 15 16 17 14 15 20 21 22 23 27 28 24 24 28 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 494 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0633F6F7C99400A00326626400828829A122A00999203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-3-ium-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolin-3-iumamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>,<I>N</I>-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-3-ium-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-3-ium-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-3-ium-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl-[2-[4-(2-methoxyphenyl)piperazino]quinazolin-3-ium-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H29N5O/c1-4-26(5-2)22-18-10-6-7-11-19(18)24-23(25-22)28-16-14-27(15-17-28)20-12-8-9-13-21(20)29-3/h6-13H,4-5,14-17H2,1-3H3/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MHWQBSAWDDJPRW-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.24503560 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H30N5O+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)C1=[NH+]C(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)C1=[NH+]C(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.24503560 29 0 0 0 0 0 0 0 1 -1