3-(3-ethoxypropanoylamino)benzoic acid

C12H15NO4 — CID 55023446

IUPAC3-(3-ethoxypropanoylamino)benzoic acid
SMILESCCOCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-2-17-7-6-11(14)13-10-5-3-4-9(8-10)12(15)16/h3-5,8H,2,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyXEBHLTMCQJAPGZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.75
Rot. Bonds6

About 3-(3-ethoxypropanoylamino)benzoic acid

3-(3-ethoxypropanoylamino)benzoic acid (PubChem CID 55023446) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(3-ethoxypropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(3-ethoxypropanoylamino)benzoic acid
PubChem CID55023446
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(3-ethoxypropanoylamino)benzoic acid
SMILESCCOCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-2-17-7-6-11(14)13-10-5-3-4-9(8-10)12(15)16/h3-5,8H,2,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyXEBHLTMCQJAPGZ-UHFFFAOYSA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
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-phenylmethoxypropanoylamino)benzoic acid
CID 150361696
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid
CID 62715097
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
3-(hex-4-ynoylamino)benzoic acid
CID 2168045
4-ethoxy-N-phenylbutanamide
CID 112728021
N-[3-(cyanomethoxy)phenyl]-3-ethoxypropanamide
CID 55091253
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 62588428
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropanoylamino)benzoic acid?
The IUPAC name of 3-(3-ethoxypropanoylamino)benzoic acid (CID 55023446) is 3-(3-ethoxypropanoylamino)benzoic acid.
What is the SMILES notation for 3-(3-ethoxypropanoylamino)benzoic acid?
The canonical SMILES for 3-(3-ethoxypropanoylamino)benzoic acid is CCOCCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-ethoxypropanoylamino)benzoic acid?
The InChIKey is XEBHLTMCQJAPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-17-7-6-11(14)13-10-5-3-4-9(8-10)12(15)16/h3-5,8H,2,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(3-ethoxypropanoylamino)benzoic acid?
3-(3-ethoxypropanoylamino)benzoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropanoylamino)benzoic acid is sourced from PubChem (CID 55023446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).