N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C26H26BrN3O3 — CID 3664195

About N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3664195) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 3664195
• Molecular Formula: C26H26BrN3O3
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccccc1)C(=O)NN=Cc1ccc(OCc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C26H26BrN3O3/c1-18(2)24(29-25(31)21-6-4-3-5-7-21)26(32)30-28-16-19-10-14-23(15-11-19)33-17-20-8-12-22(27)13-9-20/h3-16,18,24H,17H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: CSNGVQFSJJWKDB-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3664195) is N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1)C(=O)NN=Cc1ccc(OCc2ccc(Br)cc2)cc1.

What is the InChIKey of N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is CSNGVQFSJJWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-18(2)24(29-25(31)21-6-4-3-5-7-21)26(32)30-28-16-19-10-14-23(15-11-19)33-17-20-8-12-22(27)13-9-20/h3-16,18,24H,17H2,1-2H3,(H,29,31)(H,30,32).

What are the key properties of N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 508.42 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3664195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).