2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid

C20H25NO4 — CID 70806504

IUPAC2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CCNCCOc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H25NO4/c1-2-19(20(22)23)25-18-10-6-7-16(15-18)11-12-21-13-14-24-17-8-4-3-5-9-17/h3-10,15,19,21H,2,11-14H2,1H3,(H,22,23)
InChIKeyFNOWRIYJBMSTMY-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.14
Rot. Bonds11

About 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid

2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid (PubChem CID 70806504) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
PubChem CID70806504
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CCNCCOc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H25NO4/c1-2-19(20(22)23)25-18-10-6-7-16(15-18)11-12-21-13-14-24-17-8-4-3-5-9-17/h3-10,15,19,21H,2,11-14H2,1H3,(H,22,23)
InChIKeyFNOWRIYJBMSTMY-UHFFFAOYSA-N
XLogP3.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid
CID 70806499
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
N-[2-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 62936442
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
2-(3,4-dimethylphenoxy)-N-(2-phenoxyethyl)butanamide
CID 133240011
2-(3-methylphenoxy)butanoic acid
CID 4778922
2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid
CID 70806450
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
N-[2-(4-chlorophenoxy)ethyl]-2-phenylethanamine;oxalic acid
CID 2936042

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid (CID 70806504) is 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid is CCC(Oc1cccc(CCNCCOc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid?
The InChIKey is FNOWRIYJBMSTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-2-19(20(22)23)25-18-10-6-7-16(15-18)11-12-21-13-14-24-17-8-4-3-5-9-17/h3-10,15,19,21H,2,11-14H2,1H3,(H,22,23).
What are the key properties of 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid?
2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid is sourced from PubChem (CID 70806504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).