2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid

C20H23NO4 — CID 120527410

IUPAC2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid
SMILESCc1cc(C)cc(CCC(=O)NCc2cccc(OCC(=O)O)c2)c1
InChIInChI=1S/C20H23NO4/c1-14-8-15(2)10-16(9-14)6-7-19(22)21-12-17-4-3-5-18(11-17)25-13-20(23)24/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFEIZKZCWBJGQMI-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.02
Rot. Bonds8

About 2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid

2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid (PubChem CID 120527410) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid
PubChem CID120527410
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid
SMILESCc1cc(C)cc(CCC(=O)NCc2cccc(OCC(=O)O)c2)c1
InChIInChI=1S/C20H23NO4/c1-14-8-15(2)10-16(9-14)6-7-19(22)21-12-17-4-3-5-18(11-17)25-13-20(23)24/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFEIZKZCWBJGQMI-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid
CID 119246779
2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid
CID 119246619
2-[3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]phenoxy]acetic acid
CID 119246591
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
CID 119246757
N-[(3-phenylmethoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55843576
2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid
CID 125131693
N-[(3-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)acetamide
CID 17071179
6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
CID 60872975
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenoxy]acetic acid
CID 119246780
2-[3-[[3-(5-chloro-2-methoxyanilino)propanoylamino]methyl]phenoxy]acetic acid
CID 119246476
2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid (CID 120527410) is 2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid is Cc1cc(C)cc(CCC(=O)NCc2cccc(OCC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid?
The InChIKey is FEIZKZCWBJGQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-8-15(2)10-16(9-14)6-7-19(22)21-12-17-4-3-5-18(11-17)25-13-20(23)24/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid?
2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid has a molecular weight of 341.41 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 120527410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).