68028180 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 8 7 7 7 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 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 10 11 11 12 12 12 13 13 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 14 13 40 41 14 15 42 17 19 6 7 8 24 9 25 26 10 27 28 12 29 30 11 31 32 11 33 34 35 36 13 37 38 14 39 16 17 18 43 44 19 20 21 22 45 23 46 23 47 48 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 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 13 2 12 14 39 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 7.2641 8.9962 6.3981 4.666 8.9962 9.8622 8.1301 8.9962 9.8622 8.1301 8.9962 8.1301 8.1301 7.2641 5.5321 4.666 5.5321 3.8 3.8 2.9061 2.9061 2 2 9.5331 10.0742 10.4728 7.5196 7.9181 9.2082 9.6067 10.4728 10.0742 7.9181 7.5196 9.3947 8.5976 7.9181 7.5196 8.1301 9.5331 8.9962 6.3981 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -2.7327 -1.7327 -1.2327 -3.2327 1.2673 1.7673 1.7673 0.2673 2.7673 2.7673 3.2673 -0.2327 -1.2327 -1.7327 -1.7327 -1.2327 -2.7327 -1.7327 -2.7327 -1.198 -3.2673 -1.7118 -2.7535 0.9573 1.1847 1.875 1.875 1.1847 -0.3153 0.375 2.6597 3.3499 3.3499 2.6597 3.7423 3.7423 0.3499 -0.3403 -1.8527 -1.4227 -2.3527 -0.6127 -0.6127 -3.0427 -0.578 -3.8873 -1.3998 -3.0656 8 8 6 8 8 8 8 8 8 8 8 8 4 4 13 15 15 16 18 18 19 20 21 22 17 19 2 16 17 18 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 381 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F000001E00100000000D28C19E043CC0F2C81000A8033577540082802031122008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-cyclohexyl-N-(3-quinolyl)butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-cyclohexyl-N-(3-quinolinyl)butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-4-cyclohexyl-<I>N</I>-quinolin-3-ylbutanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-cyclohexyl-N-quinolin-3-ylbutanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-4-cyclohexyl-N-quinolin-3-yl-butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-cyclohexyl-N-(3-quinolyl)butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H25N3O/c20-17(11-10-14-6-2-1-3-7-14)19(23)22-16-12-15-8-4-5-9-18(15)21-13-16/h4-5,8-9,12-14,17H,1-3,6-7,10-11,20H2,(H,22,23)/t17-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WNFVPLKUPFDRKI-KRWDZBQOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.199762429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H25N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(CC1)CCC(C(=O)NC2=CC3=CC=CC=C3N=C2)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(CC1)CC[C@@H](C(=O)NC2=CC3=CC=CC=C3N=C2)N 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 2021.05.07 311.199762429 23 1 1 0 0 0 0 0 1 -1