65883008 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 12 11 34 35 12 13 36 15 17 6 7 11 22 8 12 23 9 24 25 10 26 27 10 28 29 30 31 32 33 14 15 16 37 38 17 18 19 20 39 21 40 21 41 42 2 1 1 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 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 5 6 7 11 22 3 1 6 5 8 12 23 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 42 7.2641 9.8622 6.3981 4.666 8.9962 8.1301 9.8622 8.1301 9.8622 8.9962 8.9962 7.2641 5.5321 4.666 5.5321 3.8 3.8 2.9061 2.9061 2 2 9.5331 7.5932 10.0742 10.4728 7.9181 7.5196 10.4728 10.0742 9.3947 8.5976 8.3856 8.7841 9.8622 10.3991 6.3981 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -0.94 -1.44 0.56 -1.44 0.06 0.56 0.56 1.56 1.56 2.06 -0.94 0.06 0.06 0.56 -0.94 0.06 -0.94 0.5947 -1.4747 0.0808 -0.9608 -0.25 0.87 -0.0226 0.6677 2.1426 1.4523 1.4523 2.1426 2.5349 2.5349 -0.8323 -1.5226 -2.06 -1.13 1.18 1.18 -1.25 1.2146 -2.0946 0.3929 -1.2729 8 8 3 3 8 8 8 8 8 8 8 8 8 4 4 5 6 13 13 14 16 16 17 18 19 20 15 17 11 12 14 15 16 17 18 19 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F000001E00100000000D08C19E043CC0F2C81000A8033577540082802031122008D8A13874980860F2C09191942008609400C8C8071C88808E80000000000200000000000000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(aminomethyl)-N-(3-quinolyl)cyclohexanecarboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(aminomethyl)-N-(3-quinolinyl)-1-cyclohexanecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(aminomethyl)-<I>N</I>-quinolin-3-ylcyclohexane-1-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(aminomethyl)-N-quinolin-3-ylcyclohexane-1-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(aminomethyl)-N-quinolin-3-yl-cyclohexane-1-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(aminomethyl)-N-(3-quinolyl)cyclohexanecarboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H21N3O/c18-10-13-6-1-3-7-15(13)17(21)20-14-9-12-5-2-4-8-16(12)19-11-14/h2,4-5,8-9,11,13,15H,1,3,6-7,10,18H2,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NNKRTIHBBUAOKV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.37 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(C(C1)CN)C(=O)NC2=CC3=CC=CC=C3N=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(C(C1)CN)C(=O)NC2=CC3=CC=CC=C3N=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.168462302 21 2 0 2 0 0 0 0 1 -1