N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide

C22H28BrNO2 — CID 53267656

IUPACN-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide
SMILESCCCCc1ccc(NC(=O)CCCOc2ccc(C)cc2C)c(Br)c1
InChIInChI=1S/C22H28BrNO2/c1-4-5-7-18-10-11-20(19(23)15-18)24-22(25)8-6-13-26-21-12-9-16(2)14-17(21)3/h9-12,14-15H,4-8,13H2,1-3H3,(H,24,25)
InChIKeyCZNIKTOVHXHRNS-UHFFFAOYSA-N
MW418.38 g/mol
LogP6.21
Rot. Bonds9

About N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide

N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide (PubChem CID 53267656) has the molecular formula C22H28BrNO2 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide
PubChem CID53267656
Molecular FormulaC22H28BrNO2
Molecular Weight418.38 g/mol
Exact Mass417.13
IUPAC NameN-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide
SMILESCCCCc1ccc(NC(=O)CCCOc2ccc(C)cc2C)c(Br)c1
InChIInChI=1S/C22H28BrNO2/c1-4-5-7-18-10-11-20(19(23)15-18)24-22(25)8-6-13-26-21-12-9-16(2)14-17(21)3/h9-12,14-15H,4-8,13H2,1-3H3,(H,24,25)
InChIKeyCZNIKTOVHXHRNS-UHFFFAOYSA-N
XLogP6.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-tert-butylphenoxy)-N-(2-bromo-4-butylphenyl)butanamide
CID 53267642
N-(2-bromo-4-butylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 53267686
N-(2-bromo-4-methylphenyl)-4-(4-methylphenoxy)butanamide
CID 7695554
4-(2-aminophenoxy)-N-(2-bromo-4-methylphenyl)butanamide
CID 84551759
N-(2-bromo-4-butylphenyl)acetamide
CID 23274178
N-(2-bromo-4-butylphenyl)-3-(4-tert-butylphenyl)propanamide
CID 53267643
N-(2-bromo-4-ethylphenyl)-4-(4-ethylphenoxy)butanamide
CID 53268051
3-(4-butoxy-3-ethoxyphenyl)-N-(2,5-dimethylphenyl)propanamide
CID 2071769
4-(2-bromo-4-methylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 19202702
4-(2,3-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 19190896
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
4-(2-bromo-4-tert-butylphenoxy)-N-(4-butylphenyl)butanamide
CID 19201575

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide?
The IUPAC name of N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide (CID 53267656) is N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide.
What is the SMILES notation for N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide?
The canonical SMILES for N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide is CCCCc1ccc(NC(=O)CCCOc2ccc(C)cc2C)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide?
The InChIKey is CZNIKTOVHXHRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO2/c1-4-5-7-18-10-11-20(19(23)15-18)24-22(25)8-6-13-26-21-12-9-16(2)14-17(21)3/h9-12,14-15H,4-8,13H2,1-3H3,(H,24,25).
What are the key properties of N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide?
N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide has a molecular weight of 418.38 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-butylphenyl)-4-(2,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 53267656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).