2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid

C22H29NO5 — CID 70806499

IUPAC2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CCNCCCOc2ccc(OC)cc2)c1)C(=O)O
InChIInChI=1S/C22H29NO5/c1-3-21(22(24)25)28-20-7-4-6-17(16-20)12-14-23-13-5-15-27-19-10-8-18(26-2)9-11-19/h4,6-11,16,21,23H,3,5,12-15H2,1-2H3,(H,24,25)
InChIKeyCQHVNDFFTGIESR-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.54
Rot. Bonds13

About 2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid

2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid (PubChem CID 70806499) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid
PubChem CID70806499
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CCNCCCOc2ccc(OC)cc2)c1)C(=O)O
InChIInChI=1S/C22H29NO5/c1-3-21(22(24)25)28-20-7-4-6-17(16-20)12-14-23-13-5-15-27-19-10-8-18(26-2)9-11-19/h4,6-11,16,21,23H,3,5,12-15H2,1-2H3,(H,24,25)
InChIKeyCQHVNDFFTGIESR-UHFFFAOYSA-N
XLogP3.54
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
CID 70806504
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
2-(4-methoxyphenoxy)-N-[3-(3-methoxyphenyl)propyl]butanamide
CID 132653897
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate
CID 70806375
(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
CID 11526038
2-(4-methoxyphenoxy)-N-[3-(3-propan-2-yloxyphenyl)propyl]butanamide
CID 132658170
2-(3-fluorophenyl)-N-[2-(4-methoxyphenoxy)ethyl]ethanamine
CID 60697587
N-[2-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 62936442
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
N'-[2-(3-methoxyphenyl)ethyl]-N-propylpropane-1,3-diamine
CID 113410220
3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115215888

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid (CID 70806499) is 2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid is CCC(Oc1cccc(CCNCCCOc2ccc(OC)cc2)c1)C(=O)O.
What is the InChIKey of 2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid?
The InChIKey is CQHVNDFFTGIESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-3-21(22(24)25)28-20-7-4-6-17(16-20)12-14-23-13-5-15-27-19-10-8-18(26-2)9-11-19/h4,6-11,16,21,23H,3,5,12-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid?
2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid has a molecular weight of 387.48 g/mol, XLogP of 3.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid is sourced from PubChem (CID 70806499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).