4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide

C22H28BrNO2 — CID 19201525

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
SMILESCc1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cc1C
InChIInChI=1S/C22H28BrNO2/c1-15-8-10-18(13-16(15)2)24-21(25)7-6-12-26-20-11-9-17(14-19(20)23)22(3,4)5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,25)
InChIKeyNGFBMRBXACINES-UHFFFAOYSA-N
MW418.38 g/mol
LogP6.16
Rot. Bonds6

About 4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide (PubChem CID 19201525) has the molecular formula C22H28BrNO2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
PubChem CID19201525
Molecular FormulaC22H28BrNO2
Molecular Weight418.38 g/mol
Exact Mass417.13
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
SMILESCc1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cc1C
InChIInChI=1S/C22H28BrNO2/c1-15-8-10-18(13-16(15)2)24-21(25)7-6-12-26-20-11-9-17(14-19(20)23)22(3,4)5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,25)
InChIKeyNGFBMRBXACINES-UHFFFAOYSA-N
XLogP6.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 56.16
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-phenylbutanamide
CID 19201486
4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
CID 108922519
4-(2-bromo-4-tert-butylphenoxy)-N-(4-butylphenyl)butanamide
CID 19201575
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
4-(2-bromo-4-methylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19201751
butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate
CID 19201838
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 19202115
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202547
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide
CID 19202098

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide (CID 19201525) is 4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide is Cc1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cc1C.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide?
The InChIKey is NGFBMRBXACINES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO2/c1-15-8-10-18(13-16(15)2)24-21(25)7-6-12-26-20-11-9-17(14-19(20)23)22(3,4)5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,25).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide has a molecular weight of 418.38 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide is sourced from PubChem (CID 19201525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).