N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide

C27H23BrCl2N4O3 — CID 4223110

About N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide

N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide (PubChem CID 4223110) has the molecular formula C27H23BrCl2N4O3 and a molecular weight of 602.32 g/mol. Its IUPAC name is N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
• PubChem CID: 4223110
• Molecular Formula: C27H23BrCl2N4O3
• Molecular Weight: 602.32 g/mol
• Exact Mass: 600.03
• IUPAC Name: N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
• SMILES: CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN=Cc1ccc(OCc2ccccc2C#N)c(Br)c1
• InChI: InChI=1S/C27H23BrCl2N4O3/c1-16(2)25(33-26(35)18-8-9-22(29)23(30)12-18)27(36)34-32-14-17-7-10-24(21(28)11-17)37-15-20-6-4-3-5-19(20)13-31/h3-12,14,16,25H,15H2,1-2H3,(H,33,35)(H,34,36)
• InChIKey: SZSSDQNIJVVRTL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 103.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.32
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The IUPAC name of N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide (CID 4223110) is N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide.

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

The canonical SMILES for N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide is CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN=Cc1ccc(OCc2ccccc2C#N)c(Br)c1.

What is the InChIKey of N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The InChIKey is SZSSDQNIJVVRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrCl2N4O3/c1-16(2)25(33-26(35)18-8-9-22(29)23(30)12-18)27(36)34-32-14-17-7-10-24(21(28)11-17)37-15-20-6-4-3-5-19(20)13-31/h3-12,14,16,25H,15H2,1-2H3,(H,33,35)(H,34,36).

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

N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide has a molecular weight of 602.32 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide is sourced from PubChem (CID 4223110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).