2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid

C26H30N2O4 — CID 21261795

IUPAC2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid
SMILESC#CCC(NC(=O)Cc1ccc(C(=O)O)c(OCC)c1)c1ccccc1N1CCCCC1
InChIInChI=1S/C26H30N2O4/c1-3-10-22(20-11-6-7-12-23(20)28-15-8-5-9-16-28)27-25(29)18-19-13-14-21(26(30)31)24(17-19)32-4-2/h1,6-7,11-14,17,22H,4-5,8-10,15-16,18H2,2H3,(H,27,29)(H,30,31)
InChIKeyRNVKGUCENXSJRI-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.20
Rot. Bonds9

About 2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid

2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid (PubChem CID 21261795) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid
PubChem CID21261795
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid
SMILESC#CCC(NC(=O)Cc1ccc(C(=O)O)c(OCC)c1)c1ccccc1N1CCCCC1
InChIInChI=1S/C26H30N2O4/c1-3-10-22(20-11-6-7-12-23(20)28-15-8-5-9-16-28)27-25(29)18-19-13-14-21(26(30)31)24(17-19)32-4-2/h1,6-7,11-14,17,22H,4-5,8-10,15-16,18H2,2H3,(H,27,29)(H,30,31)
InChIKeyRNVKGUCENXSJRI-UHFFFAOYSA-N
XLogP4.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)-2-propan-2-yloxyethyl]amino]ethyl]benzoic acid
CID 70438771
4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
CID 10648847
2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid
CID 143560523
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
CID 21261792
ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate
CID 152593308
ethyl 4-[2-[[2-cyclobutyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoate
CID 10529183
2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
CID 176540437
ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate
CID 21261858
2-[3-ethoxy-4-(hydroxymethyl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 54477020
2-(3-ethoxy-4-ethylphenyl)-N-[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]acetamide
CID 19025005
[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
CID 118726958
sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate
CID 159935064

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid (CID 21261795) is 2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid is C#CCC(NC(=O)Cc1ccc(C(=O)O)c(OCC)c1)c1ccccc1N1CCCCC1.
What is the InChIKey of 2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid?
The InChIKey is RNVKGUCENXSJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-3-10-22(20-11-6-7-12-23(20)28-15-8-5-9-16-28)27-25(29)18-19-13-14-21(26(30)31)24(17-19)32-4-2/h1,6-7,11-14,17,22H,4-5,8-10,15-16,18H2,2H3,(H,27,29)(H,30,31).
What are the key properties of 2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid?
2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid is sourced from PubChem (CID 21261795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).