4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid

C18H26N2O4 — CID 119181956

IUPAC4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid
SMILESCCCNC(=O)CN(CCC)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H26N2O4/c1-3-11-19-16(21)13-20(12-4-2)17(22)10-7-14-5-8-15(9-6-14)18(23)24/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyRAXQTUFVSCXADI-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.08
Rot. Bonds10

About 4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid

4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid (PubChem CID 119181956) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid
PubChem CID119181956
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid
SMILESCCCNC(=O)CN(CCC)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H26N2O4/c1-3-11-19-16(21)13-20(12-4-2)17(22)10-7-14-5-8-15(9-6-14)18(23)24/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyRAXQTUFVSCXADI-UHFFFAOYSA-N
XLogP2.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
2-(4-aminophenyl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylacetamide;hydrochloride
CID 119741239
N-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]naphthalene-2-carboxamide
CID 55862498
4-oxo-N-[2-oxo-2-(propylamino)ethyl]-4-(4-propoxyphenyl)-N-propylbutanamide
CID 55861980
4-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethyl]benzoic acid
CID 120512997
3-(4-aminophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 61115612
2-[(2-bromoacetyl)-propylamino]-N-propylacetamide
CID 63679327
2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid
CID 61007519
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid (CID 119181956) is 4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid is CCCNC(=O)CN(CCC)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid?
The InChIKey is RAXQTUFVSCXADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-11-19-16(21)13-20(12-4-2)17(22)10-7-14-5-8-15(9-6-14)18(23)24/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid?
4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid is sourced from PubChem (CID 119181956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).