N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide

C21H24BrN3O3 — CID 3508807

IUPACN'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
SMILESCCCCOc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H24BrN3O3/c1-3-4-11-28-19-10-7-17(22)12-16(19)14-23-25-21(27)13-20(26)24-18-8-5-15(2)6-9-18/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyKORTUEPWGSGOMS-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.42
Rot. Bonds9

About N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide

N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide (PubChem CID 3508807) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
PubChem CID3508807
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC NameN'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
SMILESCCCCOc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H24BrN3O3/c1-3-4-11-28-19-10-7-17(22)12-16(19)14-23-25-21(27)13-20(26)24-18-8-5-15(2)6-9-18/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyKORTUEPWGSGOMS-UHFFFAOYSA-N
XLogP4.42
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3312869
N'-[(5-chloro-2-propoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4011223
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4591503
N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3969618
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3341360
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3297181
N'-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061179
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide
CID 19208092
2-[4-bromo-2-[(Z)-hydroxyiminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 40596480

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The IUPAC name of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide (CID 3508807) is N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide.
What is the SMILES notation for N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The canonical SMILES for N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide is CCCCOc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The InChIKey is KORTUEPWGSGOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-3-4-11-28-19-10-7-17(22)12-16(19)14-23-25-21(27)13-20(26)24-18-8-5-15(2)6-9-18/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide has a molecular weight of 446.35 g/mol, XLogP of 4.42, 9 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-(4-methylphenyl)propanediamide is sourced from PubChem (CID 3508807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).