N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide

C26H28ClN3O2 — CID 69199362

About N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide

N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide (PubChem CID 69199362) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide
• PubChem CID: 69199362
• Molecular Formula: C26H28ClN3O2
• Molecular Weight: 449.98 g/mol
• Exact Mass: 449.19
• IUPAC Name: N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(CCN(C)CCN2c3cc(Cl)ccc3COc3ccccc32)cc1
• InChI: InChI=1S/C26H28ClN3O2/c1-19(31)28-23-11-7-20(8-12-23)13-14-29(2)15-16-30-24-5-3-4-6-26(24)32-18-21-9-10-22(27)17-25(21)30/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)
• InChIKey: SDXBDUABESHFHF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.98
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide (CID 69199362) is N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCN(C)CCN2c3cc(Cl)ccc3COc3ccccc32)cc1.

What is the InChIKey of N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide?

The InChIKey is SDXBDUABESHFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-19(31)28-23-11-7-20(8-12-23)13-14-29(2)15-16-30-24-5-3-4-6-26(24)32-18-21-9-10-22(27)17-25(21)30/h3-12,17H,13-16,18H2,1-2H3,(H,28,31).

What are the key properties of N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide?

N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide has a molecular weight of 449.98 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(9-chloro-6H-benzo[c][1,5]benzoxazepin-11-yl)ethyl-methylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 69199362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).