RJJ
概要
表記: | (5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide |
組成式: | C16 H25 N3 O |
電荷: | 0 |
化学式量: | 275.389 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide |
OpenEye OEToolkits | 2.0.6 | (5~{R})-5-ethyl-1-methyl-~{N}-(phenylmethyl)-1,4-diazepane-5-carboxamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1cc(ccc1)CNC(C2(CC)CCN(C)CCN2)=O |
InChI | InChI | 1.03 | InChI=1S/C16H25N3O/c1-3-16(9-11-19(2)12-10-18-16)15(20)17-13-14-7-5-4-6-8-14/h4-8,18H,3,9-13H2,1-2H3,(H,17,20)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | HCTANGJAFMIUKA-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@]1(CCN(C)CCN1)C(=O)NCc2ccccc2 |
SMILES | CACTVS | 3.385 | CC[C]1(CCN(C)CCN1)C(=O)NCc2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@@]1(CCN(CCN1)C)C(=O)NCc2ccccc2 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCC1(CCN(CCN1)C)C(=O)NCc2ccccc2 |