C98H168N18O13 — CID 167608381
ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[2-(3-methylazetidin-1-yl)ethyl]propanamide;2-methyl-N-[(2-methylidenepyrrolidin-3-yl)methyl]propanamide;2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[2-(3-methylpyrrolidin-1-yl)ethyl]propanamide;2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide;2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide (PubChem CID 167608381) has the molecular formula C98H168N18O13 and a molecular weight of 1806.53 g/mol. Its IUPAC name is ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[2-(3-methylazetidin-1-yl)ethyl]propanamide;2-methyl-N-[(2-methylidenepyrrolidin-3-yl)methyl]propanamide;2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[2-(3-methylpyrrolidin-1-yl)ethyl]propanamide;2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide;2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide.
| Compound Name | ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[2-(3-methylazetidin-1-yl)ethyl]propanamide;2-methyl-N-[(2-methylidenepyrrolidin-3-yl)methyl]propanamide;2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[2-(3-methylpyrrolidin-1-yl)ethyl]propanamide;2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide;2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide |
|---|---|
| PubChem CID | 167608381 |
| Molecular Formula | C98H168N18O13 |
| Molecular Weight | 1806.53 g/mol |
| Exact Mass | 1805.30 |
| IUPAC Name | ethyl 6-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate;2-methyl-N-[2-(3-methylazetidin-1-yl)ethyl]propanamide;2-methyl-N-[(2-methylidenepyrrolidin-3-yl)methyl]propanamide;2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide;2-methyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide;2-methyl-N-[2-(3-methylpyrrolidin-1-yl)ethyl]propanamide;2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide;2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;2-methyl-N-[(4-propanoylphenyl)methyl]propanamide |
| SMILES | C=C1NCCC1CNC(=O)C(C)C.CC(C)C(=O)NCC1CCN(C)CC1.CC(C)C(=O)NCCN1CCCC1=O.CC(C)C(=O)NCc1ccn(C)c1.CC(C)C(=O)NCc1ccn(C)n1.CC1CCN(CCNC(=O)C(C)C)C1.CC1CN(CCNC(=O)C(C)C)C1.CCC(=O)c1ccc(CNC(=O)C(C)C)cc1.CCOC(=O)c1ccc(CNC(=O)C(C)C)nc1 |
| InChI | InChI=1S/C14H19NO2.C13H18N2O3.2C11H22N2O.C10H18N2O2.C10H16N2O.C10H20N2O.C10H18N2O.C9H15N3O/c1-4-13(16)12-7-5-11(6-8-12)9-15-14(17)10(2)3;1-4-18-13(17)10-5-6-11(14-7-10)8-15-12(16)9(2)3;1-9(2)11(14)12-8-10-4-6-13(3)7-5-10;1-9(2)11(14)12-5-7-13-6-4-10(3)8-13;1-8(2)10(14)11-5-7-12-6-3-4-9(12)13;1-8(2)10(13)11-6-9-4-5-12(3)7-9;1-8(2)10(13)11-4-5-12-6-9(3)7-12;1-7(2)10(13)12-6-9-4-5-11-8(9)3;1-7(2)9(13)10-6-8-4-5-12(3)11-8/h5-8,10H,4,9H2,1-3H3,(H,15,17);5-7,9H,4,8H2,1-3H3,(H,15,16);2*9-10H,4-8H2,1-3H3,(H,12,14);8H,3-7H2,1-2H3,(H,11,14);4-5,7-8H,6H2,1-3H3,(H,11,13);8-9H,4-7H2,1-3H3,(H,11,13);7,9,11H,3-6H2,1-2H3,(H,12,13);4-5,7H,6H2,1-3H3,(H,10,13) |
| InChIKey | KRTLWKXLHWETOL-UHFFFAOYSA-N |
| XLogP | 10.25 |
| TPSA | 382.97 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 129 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1806.53 |
| LogP ≤ 5 | 10.25 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 21 |