4-[2-(butanoylamino)ethyl]benzoic acid

C13H17NO3 — CID 43665716

IUPAC4-[2-(butanoylamino)ethyl]benzoic acid
SMILESCCCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-2-3-12(15)14-9-8-10-4-6-11(7-5-10)13(16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyDWYPYJCHGVAZJU-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.84
Rot. Bonds6

About 4-[2-(butanoylamino)ethyl]benzoic acid

4-[2-(butanoylamino)ethyl]benzoic acid (PubChem CID 43665716) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[2-(butanoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(butanoylamino)ethyl]benzoic acid
PubChem CID43665716
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[2-(butanoylamino)ethyl]benzoic acid
SMILESCCCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-2-3-12(15)14-9-8-10-4-6-11(7-5-10)13(16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyDWYPYJCHGVAZJU-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
N-[2-(4-fluorophenyl)ethyl]butanamide
CID 773504
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
CID 75415241
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166
4-oxo-4-[2-(4-propylphenyl)ethylamino]butanoic acid
CID 115163721
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
CID 120684378
4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid
CID 119168616
4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
CID 79256871
4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 64677982

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butanoylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(butanoylamino)ethyl]benzoic acid (CID 43665716) is 4-[2-(butanoylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(butanoylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(butanoylamino)ethyl]benzoic acid is CCCC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(butanoylamino)ethyl]benzoic acid?
The InChIKey is DWYPYJCHGVAZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-12(15)14-9-8-10-4-6-11(7-5-10)13(16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(butanoylamino)ethyl]benzoic acid?
4-[2-(butanoylamino)ethyl]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butanoylamino)ethyl]benzoic acid is sourced from PubChem (CID 43665716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).