2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide

C16H23NO3 — CID 60627472

IUPAC2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide
SMILESCc1cc(C=O)cc(C)c1OCC(=O)NCCC(C)C
InChIInChI=1S/C16H23NO3/c1-11(2)5-6-17-15(19)10-20-16-12(3)7-14(9-18)8-13(16)4/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)
InChIKeyXHUNRVQLSCSLEJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.66
Rot. Bonds7

About 2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide

2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide (PubChem CID 60627472) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide
PubChem CID60627472
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide
SMILESCc1cc(C=O)cc(C)c1OCC(=O)NCCC(C)C
InChIInChI=1S/C16H23NO3/c1-11(2)5-6-17-15(19)10-20-16-12(3)7-14(9-18)8-13(16)4/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)
InChIKeyXHUNRVQLSCSLEJ-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dimethyl-4-(methylaminomethyl)phenoxy]-N-(3-methylbutyl)acetamide
CID 61486806
2-(4-formyl-2,6-dimethylphenoxy)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7696271
N-[2-(4-chlorophenyl)ethyl]-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 7696214
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
2-(3-amino-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 62017198
N-tert-butyl-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 7696240
2-(3,5-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 60624673
2-(4-chloro-2-formyl-6-methoxyphenoxy)-N-(3-methylbutyl)acetamide
CID 104665319
N-cyclopropyl-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 26054636
N-[2,6-di(propan-2-yl)phenyl]-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 7696232
2-hydroxy-4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]butanoic acid
CID 107831855
N-benzhydryl-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 7696105

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide (CID 60627472) is 2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide is Cc1cc(C=O)cc(C)c1OCC(=O)NCCC(C)C.
What is the InChIKey of 2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide?
The InChIKey is XHUNRVQLSCSLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)5-6-17-15(19)10-20-16-12(3)7-14(9-18)8-13(16)4/h7-9,11H,5-6,10H2,1-4H3,(H,17,19).
What are the key properties of 2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide?
2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide has a molecular weight of 277.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 60627472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).