tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate

C30H40F3N3O4 — CID 140960191

About tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate

tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate (PubChem CID 140960191) has the molecular formula C30H40F3N3O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate
• PubChem CID: 140960191
• Molecular Formula: C30H40F3N3O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.30
• IUPAC Name: tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate
• SMILES: CN(C)CCN(Cc1ccccc1C(F)(F)F)C(=O)COc1cccc2c1CCN(CC(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C30H40F3N3O4/c1-29(2,3)40-28(38)20-35-15-13-22-10-8-12-26(24(22)14-16-35)39-21-27(37)36(18-17-34(4)5)19-23-9-6-7-11-25(23)30(31,32)33/h6-12H,13-21H2,1-5H3
• InChIKey: PPSHZVMLZQCARS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate (CID 140960191) is tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate is CN(C)CCN(Cc1ccccc1C(F)(F)F)C(=O)COc1cccc2c1CCN(CC(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate?

The InChIKey is PPSHZVMLZQCARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N3O4/c1-29(2,3)40-28(38)20-35-15-13-22-10-8-12-26(24(22)14-16-35)39-21-27(37)36(18-17-34(4)5)19-23-9-6-7-11-25(23)30(31,32)33/h6-12H,13-21H2,1-5H3.

What are the key properties of tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate?

tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate has a molecular weight of 563.66 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[2-[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetate is sourced from PubChem (CID 140960191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).