2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid

C21H25NO4 — CID 119246779

IUPAC2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid
SMILESCC(C)c1ccc(CCC(=O)NCc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C21H25NO4/c1-15(2)18-9-6-16(7-10-18)8-11-20(23)22-13-17-4-3-5-19(12-17)26-14-21(24)25/h3-7,9-10,12,15H,8,11,13-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyXAOJNULNUQGKRS-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.52
Rot. Bonds9

About 2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid

2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid (PubChem CID 119246779) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid
PubChem CID119246779
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid
SMILESCC(C)c1ccc(CCC(=O)NCc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C21H25NO4/c1-15(2)18-9-6-16(7-10-18)8-11-20(23)22-13-17-4-3-5-19(12-17)26-14-21(24)25/h3-7,9-10,12,15H,8,11,13-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyXAOJNULNUQGKRS-UHFFFAOYSA-N
XLogP3.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid
CID 120527410
N-[(3-ethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 30384331
2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid
CID 119246619
2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
CID 119246757
N-benzyl-4-oxo-4-[2-[2-(4-propan-2-ylphenoxy)acetyl]hydrazinyl]butanamide
CID 4513811
2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914
2-(4-propan-2-ylphenoxy)-N-[(3-pyridin-2-yloxyphenyl)methyl]acetamide
CID 90596103
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
2-[3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]phenoxy]acetic acid
CID 119246591
3-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 43030428
2-[3-[[3-(5-chloro-2-methoxyanilino)propanoylamino]methyl]phenoxy]acetic acid
CID 119246476
2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid
CID 125131693

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid (CID 119246779) is 2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid is CC(C)c1ccc(CCC(=O)NCc2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid?
The InChIKey is XAOJNULNUQGKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(2)18-9-6-16(7-10-18)8-11-20(23)22-13-17-4-3-5-19(12-17)26-14-21(24)25/h3-7,9-10,12,15H,8,11,13-14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid?
2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid has a molecular weight of 355.43 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).