N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide

C22H26BrN3O3 — CID 3341360

IUPACN'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
SMILESCCCCOc1ccc(Br)cc1C=NNC(=O)CCC(=O)Nc1ccccc1C
InChIInChI=1S/C22H26BrN3O3/c1-3-4-13-29-20-10-9-18(23)14-17(20)15-24-26-22(28)12-11-21(27)25-19-8-6-5-7-16(19)2/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyXYJIXOZGZOZRIT-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.81
Rot. Bonds10

About N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide

N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide (PubChem CID 3341360) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
PubChem CID3341360
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC NameN'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
SMILESCCCCOc1ccc(Br)cc1C=NNC(=O)CCC(=O)Nc1ccccc1C
InChIInChI=1S/C22H26BrN3O3/c1-3-4-13-29-20-10-9-18(23)14-17(20)15-24-26-22(28)12-11-21(27)25-19-8-6-5-7-16(19)2/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyXYJIXOZGZOZRIT-UHFFFAOYSA-N
XLogP4.81
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3284699
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3675833
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3312869
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4591503
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3508807
2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 5454865
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 4585319
[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 6073966
N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
CID 124552591
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide?
The IUPAC name of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide (CID 3341360) is N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide?
The canonical SMILES for N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide is CCCCOc1ccc(Br)cc1C=NNC(=O)CCC(=O)Nc1ccccc1C.
What is the InChIKey of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide?
The InChIKey is XYJIXOZGZOZRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-3-4-13-29-20-10-9-18(23)14-17(20)15-24-26-22(28)12-11-21(27)25-19-8-6-5-7-16(19)2/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide?
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide has a molecular weight of 460.37 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide is sourced from PubChem (CID 3341360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).