5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide

C25H33BrN2O5 — CID 53326540

About 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide

5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide (PubChem CID 53326540) has the molecular formula C25H33BrN2O5 and a molecular weight of 521.45 g/mol. Its IUPAC name is 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide
• PubChem CID: 53326540
• Molecular Formula: C25H33BrN2O5
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.16
• IUPAC Name: 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide
• SMILES: COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CCC2
• InChI: InChI=1S/C25H33BrN2O5/c1-30-21-12-17-8-7-11-28(16-18(17)13-22(21)31-2)10-6-5-9-27-25(29)20-14-19(26)15-23(32-3)24(20)33-4/h12-15H,5-11,16H2,1-4H3,(H,27,29)
• InChIKey: NJCIKEWNYXOLNQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide?

The IUPAC name of 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide (CID 53326540) is 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide.

What is the SMILES notation for 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide?

The canonical SMILES for 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CCC2.

What is the InChIKey of 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide?

The InChIKey is NJCIKEWNYXOLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O5/c1-30-21-12-17-8-7-11-28(16-18(17)13-22(21)31-2)10-6-5-9-27-25(29)20-14-19(26)15-23(32-3)24(20)33-4/h12-15H,5-11,16H2,1-4H3,(H,27,29).

What are the key properties of 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide?

5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide has a molecular weight of 521.45 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 53326540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).