N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

C21H26BrNO2 — CID 54783495

IUPACN-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C21H26BrNO2/c1-15-6-7-16(2)19(14-15)25-13-5-12-21(3,4)20(24)23-18-10-8-17(22)9-11-18/h6-11,14H,5,12-13H2,1-4H3,(H,23,24)
InChIKeyVKZOHMBBMCFFLA-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.89
Rot. Bonds7

About N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (PubChem CID 54783495) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
PubChem CID54783495
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC NameN-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C21H26BrNO2/c1-15-6-7-16(2)19(14-15)25-13-5-12-21(3,4)20(24)23-18-10-8-17(22)9-11-18/h6-11,14H,5,12-13H2,1-4H3,(H,23,24)
InChIKeyVKZOHMBBMCFFLA-UHFFFAOYSA-N
XLogP5.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.89
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

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
CID 70410381
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-phenoxyphenyl)pentanamide
CID 54783509
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-prop-2-enoxyphenyl)pentanamide
CID 54783933
3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid
CID 70409817
N-(3-chlorophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783647
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-methyl-3-(propanoylamino)phenyl]pentanamide
CID 54783728
5-(2,5-dimethylphenoxy)-N-(3-fluorophenyl)-2,2-dimethylpentanamide
CID 54788669
N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide
CID 54784135
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The IUPAC name of N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (CID 54783495) is N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.
What is the SMILES notation for N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The canonical SMILES for N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The InChIKey is VKZOHMBBMCFFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-15-6-7-16(2)19(14-15)25-13-5-12-21(3,4)20(24)23-18-10-8-17(22)9-11-18/h6-11,14H,5,12-13H2,1-4H3,(H,23,24).
What are the key properties of N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide has a molecular weight of 404.35 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is sourced from PubChem (CID 54783495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).