3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid

C17H25NO3 — CID 63066891

IUPAC3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
SMILESCCN(CCCOc1cccc(C(=O)O)c1)C1CCCC1
InChIInChI=1S/C17H25NO3/c1-2-18(15-8-3-4-9-15)11-6-12-21-16-10-5-7-14(13-16)17(19)20/h5,7,10,13,15H,2-4,6,8-9,11-12H2,1H3,(H,19,20)
InChIKeyCGLCVYGVWUUEQP-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.42
Rot. Bonds8

About 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid

3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid (PubChem CID 63066891) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
PubChem CID63066891
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
SMILESCCN(CCCOc1cccc(C(=O)O)c1)C1CCCC1
InChIInChI=1S/C17H25NO3/c1-2-18(15-8-3-4-9-15)11-6-12-21-16-10-5-7-14(13-16)17(19)20/h5,7,10,13,15H,2-4,6,8-9,11-12H2,1H3,(H,19,20)
InChIKeyCGLCVYGVWUUEQP-UHFFFAOYSA-N
XLogP3.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43541155
3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid
CID 102863854
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
CID 63073190
3-[2-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-(3-cyclohexylsulfanylpropoxy)benzoic acid
CID 63529816
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid
CID 79482407

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid?
The IUPAC name of 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid (CID 63066891) is 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid is CCN(CCCOc1cccc(C(=O)O)c1)C1CCCC1.
What is the InChIKey of 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid?
The InChIKey is CGLCVYGVWUUEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-18(15-8-3-4-9-15)11-6-12-21-16-10-5-7-14(13-16)17(19)20/h5,7,10,13,15H,2-4,6,8-9,11-12H2,1H3,(H,19,20).
What are the key properties of 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid?
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 63066891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).