2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid

C20H25NO3 — CID 67811284

IUPAC2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(C)cc(NCCc2ccc(OC(C)(C)C(=O)O)cc2)c1
InChIInChI=1S/C20H25NO3/c1-14-11-15(2)13-17(12-14)21-10-9-16-5-7-18(8-6-16)24-20(3,4)19(22)23/h5-8,11-13,21H,9-10H2,1-4H3,(H,22,23)
InChIKeyQNAQWKBZPYXLLW-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.20
Rot. Bonds7

About 2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 67811284) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID67811284
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(C)cc(NCCc2ccc(OC(C)(C)C(=O)O)cc2)c1
InChIInChI=1S/C20H25NO3/c1-14-11-15(2)13-17(12-14)21-10-9-16-5-7-18(8-6-16)24-20(3,4)19(22)23/h5-8,11-13,21H,9-10H2,1-4H3,(H,22,23)
InChIKeyQNAQWKBZPYXLLW-UHFFFAOYSA-N
XLogP4.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 6331796
CID 6331796
4-[2-(3,5-dimethylanilino)ethyl]phenol
CID 170698256
2-[4-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10619640
2-[4-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 21320392
N-[2-(4-iodophenyl)ethyl]-3,5-dimethylaniline
CID 139263974
2-[4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 21322660
2-[4-[2-[(3-methoxynaphthalene-2-carbonyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 24752174
2-[4-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924113
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid
CID 89312875

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid (CID 67811284) is 2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid is Cc1cc(C)cc(NCCc2ccc(OC(C)(C)C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is QNAQWKBZPYXLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14-11-15(2)13-17(12-14)21-10-9-16-5-7-18(8-6-16)24-20(3,4)19(22)23/h5-8,11-13,21H,9-10H2,1-4H3,(H,22,23).
What are the key properties of 2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 327.42 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67811284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).