N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C26H23BrN4O4 — CID 4566603

About N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4566603) has the molecular formula C26H23BrN4O4 and a molecular weight of 535.40 g/mol. Its IUPAC name is N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 4566603
• Molecular Formula: C26H23BrN4O4
• Molecular Weight: 535.40 g/mol
• Exact Mass: 534.09
• IUPAC Name: N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cc3c(cc2Br)OCO3)cc1
• InChI: InChI=1S/C26H23BrN4O4/c1-31(2)20-10-8-17(9-11-20)12-22(29-25(32)18-6-4-3-5-7-18)26(33)30-28-15-19-13-23-24(14-21(19)27)35-16-34-23/h3-15H,16H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: NBVCZJXKELWSBN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.40
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 4566603) is N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cc3c(cc2Br)OCO3)cc1.

What is the InChIKey of N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NBVCZJXKELWSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O4/c1-31(2)20-10-8-17(9-11-20)12-22(29-25(32)18-6-4-3-5-7-18)26(33)30-28-15-19-13-23-24(14-21(19)27)35-16-34-23/h3-15H,16H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 535.40 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4566603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).