4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide

C21H26BrNO4 — CID 19206218

IUPAC4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1OC
InChIInChI=1S/C21H26BrNO4/c1-14(2)15-7-9-18(17(22)12-15)27-11-5-6-21(24)23-16-8-10-19(25-3)20(13-16)26-4/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,24)
InChIKeyUWSLXEPCTXZEMX-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.39
Rot. Bonds9

About 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide

4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide (PubChem CID 19206218) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
PubChem CID19206218
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Name4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1OC
InChIInChI=1S/C21H26BrNO4/c1-14(2)15-7-9-18(17(22)12-15)27-11-5-6-21(24)23-16-8-10-19(25-3)20(13-16)26-4/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,24)
InChIKeyUWSLXEPCTXZEMX-UHFFFAOYSA-N
XLogP5.39
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19206206
4-(2-bromo-4-methylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19201751
N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206321
methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19206221
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,5-dichlorophenyl)butanamide
CID 19206246
4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19206319
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
CID 19206243
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-pentoxyphenyl)butanamide
CID 19206216
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19206305
N-(2-bromophenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206365
N-(4-bromo-2-methylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19229080
4-(2-bromo-4-propan-2-ylphenoxy)-N-butan-2-ylbutanamide
CID 19206333

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide?
The IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide (CID 19206218) is 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide?
The canonical SMILES for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide is COc1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1OC.
What is the InChIKey of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide?
The InChIKey is UWSLXEPCTXZEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-14(2)15-7-9-18(17(22)12-15)27-11-5-6-21(24)23-16-8-10-19(25-3)20(13-16)26-4/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,24).
What are the key properties of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide?
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide has a molecular weight of 436.35 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide is sourced from PubChem (CID 19206218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).