N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

C27H24BrCl2N3O5 — CID 3973792

About N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3973792) has the molecular formula C27H24BrCl2N3O5 and a molecular weight of 621.32 g/mol. Its IUPAC name is N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3973792
• Molecular Formula: C27H24BrCl2N3O5
• Molecular Weight: 621.32 g/mol
• Exact Mass: 619.03
• IUPAC Name: N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
• InChI: InChI=1S/C27H24BrCl2N3O5/c1-15(2)25(32-26(34)18-5-8-23-24(11-18)38-14-37-23)27(35)33-31-12-16-4-7-22(19(28)9-16)36-13-17-3-6-20(29)21(30)10-17/h3-12,15,25H,13-14H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: YYMKRJONLJEYGV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.32
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 3973792) is N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.

What is the InChIKey of N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is YYMKRJONLJEYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrCl2N3O5/c1-15(2)25(32-26(34)18-5-8-23-24(11-18)38-14-37-23)27(35)33-31-12-16-4-7-22(19(28)9-16)36-13-17-3-6-20(29)21(30)10-17/h3-12,15,25H,13-14H2,1-2H3,(H,32,34)(H,33,35).

What are the key properties of N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 621.32 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3973792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).