N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide

C22H26BrN3O3 — CID 3312869

IUPACN'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
SMILESCCCCOc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C22H26BrN3O3/c1-4-5-10-29-20-9-7-18(23)12-17(20)14-24-26-22(28)13-21(27)25-19-8-6-15(2)16(3)11-19/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyDYWMTSCHQOTXOY-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.72
Rot. Bonds9

About N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide

N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (PubChem CID 3312869) 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-(3,4-dimethylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
PubChem CID3312869
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC NameN'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
SMILESCCCCOc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C22H26BrN3O3/c1-4-5-10-29-20-9-7-18(23)12-17(20)14-24-26-22(28)13-21(27)25-19-8-6-15(2)16(3)11-19/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyDYWMTSCHQOTXOY-UHFFFAOYSA-N
XLogP4.72
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.72
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-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3969618
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3508807
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-(2-methylphenyl)butanediamide
CID 3341360
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4591503
N-[(E)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126263503
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126255066
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126255065
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 126274039
ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
CID 9076112

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The IUPAC name of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (CID 3312869) is N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.
What is the SMILES notation for N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The canonical SMILES for N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide is CCCCOc1ccc(Br)cc1C=NNC(=O)CC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The InChIKey is DYWMTSCHQOTXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-4-5-10-29-20-9-7-18(23)12-17(20)14-24-26-22(28)13-21(27)25-19-8-6-15(2)16(3)11-19/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide has a molecular weight of 460.37 g/mol, XLogP of 4.72, 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-(3,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 3312869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).