(3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate

C21H25NO4 — CID 18870412

IUPAC(3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
SMILESCc1cc(C)cc(OC(=O)COc2cccc(NC(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C21H25NO4/c1-14-9-15(2)11-18(10-14)26-19(23)13-25-17-8-6-7-16(12-17)22-20(24)21(3,4)5/h6-12H,13H2,1-5H3,(H,22,24)
InChIKeyJTBKQBUNANMNNF-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.27
Rot. Bonds5

About (3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate

(3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate (PubChem CID 18870412) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
PubChem CID18870412
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
SMILESCc1cc(C)cc(OC(=O)COc2cccc(NC(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C21H25NO4/c1-14-9-15(2)11-18(10-14)26-19(23)13-25-17-8-6-7-16(12-17)22-20(24)21(3,4)5/h6-12H,13H2,1-5H3,(H,22,24)
InChIKeyJTBKQBUNANMNNF-UHFFFAOYSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
CID 18870391
(4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
CID 18870358
(3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate
CID 18870324
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
N-[3-(2-amino-2-oxoethoxy)phenyl]-2,2-dimethylpropanamide
CID 38160075
methyl 2-[3-[(2-amino-2-methylpropanoyl)amino]phenoxy]acetate;hydrochloride
CID 119284132
N-[3-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]-2,2-dimethylpropanamide
CID 18870351
4-[[2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetyl]amino]benzoic acid
CID 18870384
2-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]acetic acid
CID 17297148
N-[3-[2-(dimethylamino)ethoxy]phenyl]-2,2-dimethylpropanamide
CID 60776296
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
The IUPAC name of (3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate (CID 18870412) is (3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
The canonical SMILES for (3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate is Cc1cc(C)cc(OC(=O)COc2cccc(NC(=O)C(C)(C)C)c2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
The InChIKey is JTBKQBUNANMNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14-9-15(2)11-18(10-14)26-19(23)13-25-17-8-6-7-16(12-17)22-20(24)21(3,4)5/h6-12H,13H2,1-5H3,(H,22,24).
What are the key properties of (3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
(3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate has a molecular weight of 355.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate is sourced from PubChem (CID 18870412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).