N-(3-methyl-1-oxobutan-2-yl)hexadecanamide

C21H41NO2 — CID 90757264

IUPACN-(3-methyl-1-oxobutan-2-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(C=O)C(C)C
InChIInChI=1S/C21H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)22-20(18-23)19(2)3/h18-20H,4-17H2,1-3H3,(H,22,24)
InChIKeyWVBDTJULOZXVTQ-UHFFFAOYSA-N
MW339.56 g/mol
LogP5.81
Rot. Bonds17

About N-(3-methyl-1-oxobutan-2-yl)hexadecanamide

N-(3-methyl-1-oxobutan-2-yl)hexadecanamide (PubChem CID 90757264) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is N-(3-methyl-1-oxobutan-2-yl)hexadecanamide.

Molecular Properties

Compound NameN-(3-methyl-1-oxobutan-2-yl)hexadecanamide
PubChem CID90757264
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC NameN-(3-methyl-1-oxobutan-2-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(C=O)C(C)C
InChIInChI=1S/C21H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)22-20(18-23)19(2)3/h18-20H,4-17H2,1-3H3,(H,22,24)
InChIKeyWVBDTJULOZXVTQ-UHFFFAOYSA-N
XLogP5.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-methyl-1-oxobutan-2-yl)hexadecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-iodoacetyl)amino]-N-[(2S)-3-methyl-1-oxobutan-2-yl]hexanamide
CID 174947831
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide
CID 88698330
N-pentan-2-ylundecanamide
CID 173258559
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
CID 20622219
N-heptan-2-yldodecanamide
CID 3484810
N-butan-2-ylhexacosanamide
CID 163047877
N-butan-2-ylnonanamide
CID 4188803
N-octadecan-2-ylhexadecanamide
CID 87600664
6-(3,3-dimethyl-2,4-dioxoazetidin-1-yl)-N-(3-methyl-1-oxobutan-2-yl)hexanamide
CID 144706621
6-(2,5-dioxopyrrol-1-yl)-N-(3-methyl-1-oxobutan-2-yl)hexanamide
CID 123154320
N-[1-(diethylamino)ethyl]dodecanamide
CID 23447206
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-oxobutan-2-yl)hexadecanamide?
The IUPAC name of N-(3-methyl-1-oxobutan-2-yl)hexadecanamide (CID 90757264) is N-(3-methyl-1-oxobutan-2-yl)hexadecanamide.
What is the SMILES notation for N-(3-methyl-1-oxobutan-2-yl)hexadecanamide?
The canonical SMILES for N-(3-methyl-1-oxobutan-2-yl)hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(C=O)C(C)C.
What is the InChIKey of N-(3-methyl-1-oxobutan-2-yl)hexadecanamide?
The InChIKey is WVBDTJULOZXVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)22-20(18-23)19(2)3/h18-20H,4-17H2,1-3H3,(H,22,24).
What are the key properties of N-(3-methyl-1-oxobutan-2-yl)hexadecanamide?
N-(3-methyl-1-oxobutan-2-yl)hexadecanamide has a molecular weight of 339.56 g/mol, XLogP of 5.81, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-oxobutan-2-yl)hexadecanamide is sourced from PubChem (CID 90757264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).