2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide

C26H38N2O4 — CID 91570246

IUPAC2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)NC.CNC(=O)CCCOc1ccc(C)cc1C
InChIInChI=1S/2C13H19NO2/c1-10-6-7-12(11(2)9-10)16-8-4-5-13(15)14-3;1-5-11(13(15)14-4)16-12-7-6-9(2)8-10(12)3/h6-7,9H,4-5,8H2,1-3H3,(H,14,15);6-8,11H,5H2,1-4H3,(H,14,15)
InChIKeyNXWQLIKOQQAQEI-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.42
Rot. Bonds9

About 2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide

2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide (PubChem CID 91570246) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide
PubChem CID91570246
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)NC.CNC(=O)CCCOc1ccc(C)cc1C
InChIInChI=1S/2C13H19NO2/c1-10-6-7-12(11(2)9-10)16-8-4-5-13(15)14-3;1-5-11(13(15)14-4)16-12-7-6-9(2)8-10(12)3/h6-7,9H,4-5,8H2,1-3H3,(H,14,15);6-8,11H,5H2,1-4H3,(H,14,15)
InChIKeyNXWQLIKOQQAQEI-UHFFFAOYSA-N
XLogP4.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
2-(2,4-dimethylphenoxy)-N-ethylbutanamide
CID 53289122
2-(2,4-dimethylphenoxy)-N-propylbutanamide
CID 20682013
2-(2,4-dimethylphenoxy)-N-propan-2-ylbutanamide
CID 53289143
2-(2,4-dimethylphenoxy)-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 132652207
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
N-tert-butyl-2-(2,4-dimethylphenoxy)butanamide
CID 53289145
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
(2S)-2-(2,4-dimethylphenoxy)-N-(4-ethoxyphenyl)butanamide
CID 99133137
3-(2,4-dimethylphenoxy)pentan-2-one
CID 54360521
2-(2,4-dimethylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 14211244
4-(2-acetyl-4-methylphenoxy)-N-methylbutanamide
CID 63891424

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide (CID 91570246) is 2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide is CCC(Oc1ccc(C)cc1C)C(=O)NC.CNC(=O)CCCOc1ccc(C)cc1C.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide?
The InChIKey is NXWQLIKOQQAQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H19NO2/c1-10-6-7-12(11(2)9-10)16-8-4-5-13(15)14-3;1-5-11(13(15)14-4)16-12-7-6-9(2)8-10(12)3/h6-7,9H,4-5,8H2,1-3H3,(H,14,15);6-8,11H,5H2,1-4H3,(H,14,15).
What are the key properties of 2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide?
2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide has a molecular weight of 442.60 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-methylbutanamide;4-(2,4-dimethylphenoxy)-N-methylbutanamide is sourced from PubChem (CID 91570246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).