3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid

C21H26FNO3 — CID 67531566

IUPAC3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid
SMILESCOc1cc(CCNCCCc2cccc(CCC(=O)O)c2)ccc1F
InChIInChI=1S/C21H26FNO3/c1-26-20-15-18(7-9-19(20)22)11-13-23-12-3-6-16-4-2-5-17(14-16)8-10-21(24)25/h2,4-5,7,9,14-15,23H,3,6,8,10-13H2,1H3,(H,24,25)
InChIKeyFGMNADBEWLGANM-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.62
Rot. Bonds11

About 3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid

3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid (PubChem CID 67531566) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is 3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid
PubChem CID67531566
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid
SMILESCOc1cc(CCNCCCc2cccc(CCC(=O)O)c2)ccc1F
InChIInChI=1S/C21H26FNO3/c1-26-20-15-18(7-9-19(20)22)11-13-23-12-3-6-16-4-2-5-17(14-16)8-10-21(24)25/h2,4-5,7,9,14-15,23H,3,6,8,10-13H2,1H3,(H,24,25)
InChIKeyFGMNADBEWLGANM-UHFFFAOYSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
N-(2,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109027882
3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121193
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
5-(4-fluoro-3-methoxyphenyl)pentanal
CID 147282830
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121316
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 21282395
3-[4-[3-(N-ethyl-4-fluoro-3-methoxyanilino)propyl]-2-fluorophenyl]propanoic acid
CID 67532802
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid (CID 67531566) is 3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid is COc1cc(CCNCCCc2cccc(CCC(=O)O)c2)ccc1F.
What is the InChIKey of 3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid?
The InChIKey is FGMNADBEWLGANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-26-20-15-18(7-9-19(20)22)11-13-23-12-3-6-16-4-2-5-17(14-16)8-10-21(24)25/h2,4-5,7,9,14-15,23H,3,6,8,10-13H2,1H3,(H,24,25).
What are the key properties of 3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid?
3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid has a molecular weight of 359.44 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid is sourced from PubChem (CID 67531566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).