4-[3-(ethylamino)-3-oxopropyl]benzoic acid

C12H15NO3 — CID 83796764

IUPAC4-[3-(ethylamino)-3-oxopropyl]benzoic acid
SMILESCCNC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-2-13-11(14)8-5-9-3-6-10(7-4-9)12(15)16/h3-4,6-7H,2,5,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyFKWOIXWNHGISLA-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.45
Rot. Bonds5

About 4-[3-(ethylamino)-3-oxopropyl]benzoic acid

4-[3-(ethylamino)-3-oxopropyl]benzoic acid (PubChem CID 83796764) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[3-(ethylamino)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(ethylamino)-3-oxopropyl]benzoic acid
PubChem CID83796764
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-[3-(ethylamino)-3-oxopropyl]benzoic acid
SMILESCCNC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-2-13-11(14)8-5-9-3-6-10(7-4-9)12(15)16/h3-4,6-7H,2,5,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyFKWOIXWNHGISLA-UHFFFAOYSA-N
XLogP1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
ethane;4-propylbenzoic acid
CID 91047964
4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid
CID 120551020
N-ethyl-3-(4-sulfamoylphenyl)propanamide
CID 47109333
4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62325269
4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119180358
4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119186689
3-[4-[(1-aminocyclopropyl)methyl]phenyl]-N-ethylpropanamide
CID 115056245
4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid
CID 75469101

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(ethylamino)-3-oxopropyl]benzoic acid (CID 83796764) is 4-[3-(ethylamino)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(ethylamino)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(ethylamino)-3-oxopropyl]benzoic acid is CCNC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(ethylamino)-3-oxopropyl]benzoic acid?
The InChIKey is FKWOIXWNHGISLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-13-11(14)8-5-9-3-6-10(7-4-9)12(15)16/h3-4,6-7H,2,5,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[3-(ethylamino)-3-oxopropyl]benzoic acid?
4-[3-(ethylamino)-3-oxopropyl]benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 83796764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).