N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide

C21H24BrNO3 — CID 19206321

IUPACN-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
SMILESCC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1
InChIInChI=1S/C21H24BrNO3/c1-14(2)17-8-11-20(19(22)13-17)26-12-4-5-21(25)23-18-9-6-16(7-10-18)15(3)24/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25)
InChIKeyHKEFZMPNHCRXHT-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.57
Rot. Bonds8

About N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide

N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide (PubChem CID 19206321) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
PubChem CID19206321
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC NameN-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
SMILESCC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1
InChIInChI=1S/C21H24BrNO3/c1-14(2)17-8-11-20(19(22)13-17)26-12-4-5-21(25)23-18-9-6-16(7-10-18)15(3)24/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25)
InChIKeyHKEFZMPNHCRXHT-UHFFFAOYSA-N
XLogP5.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19206319
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19206218
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-pentoxyphenyl)butanamide
CID 19206216
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,5-dichlorophenyl)butanamide
CID 19206246
methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19206221
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
CID 19206243
N-(2-bromophenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206365
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19206305
N-(4-acetylphenyl)-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17189464
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 N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide?
The IUPAC name of N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide (CID 19206321) is N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide is CC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide?
The InChIKey is HKEFZMPNHCRXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-14(2)17-8-11-20(19(22)13-17)26-12-4-5-21(25)23-18-9-6-16(7-10-18)15(3)24/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25).
What are the key properties of N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide?
N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide has a molecular weight of 418.33 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide is sourced from PubChem (CID 19206321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).