4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid

C16H21NO3 — CID 120512953

IUPAC4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
SMILESO=C(CCC1CCC1)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c18-15(9-6-12-2-1-3-12)17-11-10-13-4-7-14(8-5-13)16(19)20/h4-5,7-8,12H,1-3,6,9-11H2,(H,17,18)(H,19,20)
InChIKeyIOKWHIYUWHFUBI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.62
Rot. Bonds7

About 4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid

4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid (PubChem CID 120512953) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
PubChem CID120512953
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
SMILESO=C(CCC1CCC1)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c18-15(9-6-12-2-1-3-12)17-11-10-13-4-7-14(8-5-13)16(19)20/h4-5,7-8,12H,1-3,6,9-11H2,(H,17,18)(H,19,20)
InChIKeyIOKWHIYUWHFUBI-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
N-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-3-cyclohexylpropanamide
CID 156687030
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
CID 75415241
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
3-cyclohexyl-N-[2-(2-hydroxyphenyl)ethyl]propanamide
CID 110483602
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 97190017
4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid
CID 119168621
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
3-(1-benzoylpiperidin-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 91911239
N-[2-(4-aminophenyl)ethyl]-2-cyclobutylacetamide
CID 113265633
3-cyclohexyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 16568181

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid (CID 120512953) is 4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid is O=C(CCC1CCC1)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid?
The InChIKey is IOKWHIYUWHFUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(9-6-12-2-1-3-12)17-11-10-13-4-7-14(8-5-13)16(19)20/h4-5,7-8,12H,1-3,6,9-11H2,(H,17,18)(H,19,20).
What are the key properties of 4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid?
4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid is sourced from PubChem (CID 120512953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).