N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide

C20H31NO4 — CID 177256033

IUPACN-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide
SMILESCOC(CCCCC(=O)c1cccc(C)c1NC(=O)C(C)(C)C)OC
InChIInChI=1S/C20H31NO4/c1-14-10-9-11-15(18(14)21-19(23)20(2,3)4)16(22)12-7-8-13-17(24-5)25-6/h9-11,17H,7-8,12-13H2,1-6H3,(H,21,23)
InChIKeyIUZZJNAQGBWYGF-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.34
Rot. Bonds9

About N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide

N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide (PubChem CID 177256033) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide
PubChem CID177256033
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC NameN-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide
SMILESCOC(CCCCC(=O)c1cccc(C)c1NC(=O)C(C)(C)C)OC
InChIInChI=1S/C20H31NO4/c1-14-10-9-11-15(18(14)21-19(23)20(2,3)4)16(22)12-7-8-13-17(24-5)25-6/h9-11,17H,7-8,12-13H2,1-6H3,(H,21,23)
InChIKeyIUZZJNAQGBWYGF-UHFFFAOYSA-N
XLogP4.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Oxo-13-(tetrahydro-pyran-2-yloxy)-tridecanoic acid (2,6-diisopropyl-phenyl)-amide
CID 10074202
N-(2-benzoyl-6-methylphenyl)acetamide
CID 12290093
Ethyl 6-(4-oxo-1H-quinolin-2-yl)hexanoate
CID 179106
9-(4-oxo-1H-quinolin-2-yl)nonyl acetate
CID 172441170
8-(4-oxo-1H-quinolin-2-yl)octyl acetate
CID 172459748
7-(4-oxo-1H-quinolin-2-yl)heptyl acetate
CID 172466321
10-(4-oxo-1H-quinolin-2-yl)decyl acetate
CID 172467882
3-Oxapentane-1,4-dione, 1-(2'-(octanoylamino)phenyl)-
CID 618795
Ethyl (2-acetamido-3-benzoylphenyl)acetate
CID 54304647
Ethyl 2-[2-acetamido-3-[3-(trifluoromethyl)benzoyl]phenyl]acetate
CID 53985548
Ethyl 2-[2-acetamido-3-(2-fluorobenzoyl)phenyl]acetate
CID 57197807
N-[2-fluoro-4-[2-(methoxymethyl)hexanoyl]-6-methylphenyl]-2,2-dimethylpropanamide
CID 69544694

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide (CID 177256033) is N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide is COC(CCCCC(=O)c1cccc(C)c1NC(=O)C(C)(C)C)OC.
What is the InChIKey of N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide?
The InChIKey is IUZZJNAQGBWYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-14-10-9-11-15(18(14)21-19(23)20(2,3)4)16(22)12-7-8-13-17(24-5)25-6/h9-11,17H,7-8,12-13H2,1-6H3,(H,21,23).
What are the key properties of N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide?
N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide has a molecular weight of 349.47 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,6-dimethoxyhexanoyl)-6-methylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 177256033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).