N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide

C29H51NO2 — CID 17093175

IUPACN-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)COc1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C29H51NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-28(31)25-32-27-22-20-26(21-23-27)29(3,4)6-2/h20-23H,5-19,24-25H2,1-4H3,(H,30,31)
InChIKeyYCQQGHQXHUCRFU-UHFFFAOYSA-N
MW445.73 g/mol
LogP8.35
Rot. Bonds20

About N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide

N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide (PubChem CID 17093175) has the molecular formula C29H51NO2 and a molecular weight of 445.73 g/mol. Its IUPAC name is N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
PubChem CID17093175
Molecular FormulaC29H51NO2
Molecular Weight445.73 g/mol
Exact Mass445.39
IUPAC NameN-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)COc1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C29H51NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-28(31)25-32-27-22-20-26(21-23-27)29(3,4)6-2/h20-23H,5-19,24-25H2,1-4H3,(H,30,31)
InChIKeyYCQQGHQXHUCRFU-UHFFFAOYSA-N
XLogP8.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 58.35
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

N'-[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]hexanehydrazide
CID 17093425
N-butyl-4-[2-oxo-2-(pentylamino)ethoxy]benzamide
CID 4846679
2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]acetate
CID 9157092
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid
CID 23132714
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381
N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
2-[4-(2-methylbutan-2-yl)phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 46761744
2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
CID 3468682
N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine
CID 54797456
N-(2-aminoethyl)-2-(4-pentoxyphenoxy)acetamide
CID 102457395

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide?
The IUPAC name of N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide (CID 17093175) is N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide is CCCCCCCCCCCCCCCCNC(=O)COc1ccc(C(C)(C)CC)cc1.
What is the InChIKey of N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide?
The InChIKey is YCQQGHQXHUCRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-28(31)25-32-27-22-20-26(21-23-27)29(3,4)6-2/h20-23H,5-19,24-25H2,1-4H3,(H,30,31).
What are the key properties of N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide?
N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide has a molecular weight of 445.73 g/mol, XLogP of 8.35, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 17093175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).