TL;DR: Acetamide, N,N'-((2-hydroxy-1,3-propanediyl)bis(oxy-2,1-phenylene))bis(2-(butylamino)-, ethanedioate (1:2) (CAS 121033-10-1) is a chemical compound with molecular formula C31H44N4O13 and molecular weight 680.29047 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(butylamino)-N-[2-[3-[2-[[2-(butylamino)acetyl]amino]phenoxy]-2-hydroxypropoxy]phenyl]acetamide;oxalic acid
Also Known As: Acetamide, N,N'-((2-hydroxy-1,3-propanediyl)bis(oxy-2,1-phenylene))bis(2-(butylamino)-, ethanedioate (1:2), N,N'-((2-Hydroxy-1,3-propanediyl)bis(oxy-2,1-phenylene))bis(2-(butylamino)acetamide)dioxalate, 2-(butylamino)-N-[2-[3-[2-[[2-(butylamino)acetyl]amino]phenoxy]-2-hydroxypropoxy]phenyl]acetamide; oxalic acid, Oxalic acid--N,N'-[(2-hydroxypropane-1,3-diyl)bis(oxy-2,1-phenylene)]bis[2-(butylamino)acetamide] (2/1)
| Molecular Formula | C31H44N4O13 |
| Molecular Weight | 680.29047 g/mol |
| XLogP | 1.4729 |
| Topological Polar Surface Area (TPSA) | 270.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 20 |
| Exact Mass | 680.29047 Da |
| Heavy Atoms | 48 |
| Complexity | 630.0 |
| SMILES | CCCCNCC(=O)NC1=CC=CC=C1OCC(COC2=CC=CC=C2NC(=O)CNCCCC)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O |
| InChIKey | YNCKDJXATRPWDB-UHFFFAOYSA-N |
The XLogP value of 1.4729 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetamide, N,N'-((2-hydroxy-1,3-propanediyl)bis(oxy-2,1-phenylene))bis(2-(butylamino)-, ethanedioate (1:2). The TPSA of 270.0 Ų indicates high polarity, suggesting Acetamide, N,N'-((2-hydroxy-1,3-propanediyl)bis(oxy-2,1-phenylene))bis(2-(butylamino)-, ethanedioate (1:2) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Acetamide, N,N'-((2-hydroxy-1,3-propanediyl)bis(oxy-2,1-phenylene))bis(2-(butylamino)-, ethanedioate (1:2) has 9 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of Acetamide, N,N'-((2-hydroxy-1,3-propanediyl)bis(oxy-2,1-phenylene))bis(2-(butylamino)-, ethanedioate (1:2) is 121033-10-1.
The molecular formula of Acetamide, N,N'-((2-hydroxy-1,3-propanediyl)bis(oxy-2,1-phenylene))bis(2-(butylamino)-, ethanedioate (1:2) is C31H44N4O13.
The molecular weight of Acetamide, N,N'-((2-hydroxy-1,3-propanediyl)bis(oxy-2,1-phenylene))bis(2-(butylamino)-, ethanedioate (1:2) is 680.29047 g/mol.
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