diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride

C24H32ClN3O3 — CID 110168296

About diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride

diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride (PubChem CID 110168296) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride.

Molecular Properties

• Compound Name: diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride
• PubChem CID: 110168296
• Molecular Formula: C24H32ClN3O3
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.21
• IUPAC Name: diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride
• SMILES: CC[NH+](CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21.[Cl-]
• InChI: InChI=1S/C24H31N3O3.ClH/c1-5-26(6-2)16-23(28)27-21-10-8-7-9-18(21)11-12-19-13-14-20(15-22(19)27)25-24(29)30-17(3)4;/h7-10,13-15,17H,5-6,11-12,16H2,1-4H3,(H,25,29);1H
• InChIKey: IEJDBIBYLJOOKI-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride?

The IUPAC name of diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride (CID 110168296) is diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride.

What is the SMILES notation for diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride?

The canonical SMILES for diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride is CC[NH+](CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21.[Cl-].

What is the InChIKey of diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride?

The InChIKey is IEJDBIBYLJOOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.ClH/c1-5-26(6-2)16-23(28)27-21-10-8-7-9-18(21)11-12-19-13-14-20(15-22(19)27)25-24(29)30-17(3)4;/h7-10,13-15,17H,5-6,11-12,16H2,1-4H3,(H,25,29);1H.

What are the key properties of diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride?

diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride has a molecular weight of 445.99 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride is sourced from PubChem (CID 110168296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).