2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid

C21H24N2O5 — CID 120528991

IUPAC2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid
SMILESCNC(=O)c1cccc(CCC(=O)NCCc2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C21H24N2O5/c1-22-21(27)17-4-2-3-16(13-17)7-10-19(24)23-12-11-15-5-8-18(9-6-15)28-14-20(25)26/h2-6,8-9,13H,7,10-12,14H2,1H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyYPMXBQJHZJMYPJ-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.80
Rot. Bonds10

About 2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid

2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid (PubChem CID 120528991) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid
PubChem CID120528991
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid
SMILESCNC(=O)c1cccc(CCC(=O)NCCc2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C21H24N2O5/c1-22-21(27)17-4-2-3-16(13-17)7-10-19(24)23-12-11-15-5-8-18(9-6-15)28-14-20(25)26/h2-6,8-9,13H,7,10-12,14H2,1H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyYPMXBQJHZJMYPJ-UHFFFAOYSA-N
XLogP1.80
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 120512961
2-[4-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255722
2-[4-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255572
2-[4-[2-(3-methoxypropanoylamino)ethyl]phenoxy]acetic acid
CID 119255509
2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 120526461
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
3-[2-[3-(2-aminophenyl)propanoylamino]ethyl]-N-methylbenzamide;hydrochloride
CID 120611139
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
2-[4-[2-[3-(3-fluorophenyl)butanoylamino]ethyl]phenoxy]acetic acid
CID 119255461
2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid
CID 120529071
2-[4-[2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 120528979

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid (CID 120528991) is 2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid is CNC(=O)c1cccc(CCC(=O)NCCc2ccc(OCC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid?
The InChIKey is YPMXBQJHZJMYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-22-21(27)17-4-2-3-16(13-17)7-10-19(24)23-12-11-15-5-8-18(9-6-15)28-14-20(25)26/h2-6,8-9,13H,7,10-12,14H2,1H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid?
2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid has a molecular weight of 384.43 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 120528991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).