N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide

C23H26BrN3O6 — CID 3660839

About N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide

N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide (PubChem CID 3660839) has the molecular formula C23H26BrN3O6 and a molecular weight of 520.38 g/mol. Its IUPAC name is N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide
• PubChem CID: 3660839
• Molecular Formula: C23H26BrN3O6
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.10
• IUPAC Name: N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCCCC(=O)NN=Cc2cc3c(cc2Br)OCO3)cc1OC
• InChI: InChI=1S/C23H26BrN3O6/c1-30-18-8-7-15(10-19(18)31-2)23(29)25-9-5-3-4-6-22(28)27-26-13-16-11-20-21(12-17(16)24)33-14-32-20/h7-8,10-13H,3-6,9,14H2,1-2H3,(H,25,29)(H,27,28)
• InChIKey: WDHNDOPUJFNOKE-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 107.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide (CID 3660839) is N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCCCC(=O)NN=Cc2cc3c(cc2Br)OCO3)cc1OC.

What is the InChIKey of N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide?

The InChIKey is WDHNDOPUJFNOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O6/c1-30-18-8-7-15(10-19(18)31-2)23(29)25-9-5-3-4-6-22(28)27-26-13-16-11-20-21(12-17(16)24)33-14-32-20/h7-8,10-13H,3-6,9,14H2,1-2H3,(H,25,29)(H,27,28).

What are the key properties of N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide?

N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide has a molecular weight of 520.38 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3660839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).