sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate

C27H35N2NaO4 — CID 159935064

IUPACsodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate
SMILESCCCC(NC(=O)Cc1ccc(C(=O)[O-])c(OCC)c1)c1c(C)cccc1N1CCCCC1.[Na+]
InChIInChI=1S/C27H36N2O4.Na/c1-4-10-22(26-19(3)11-9-12-23(26)29-15-7-6-8-16-29)28-25(30)18-20-13-14-21(27(31)32)24(17-20)33-5-2;/h9,11-14,17,22H,4-8,10,15-16,18H2,1-3H3,(H,28,30)(H,31,32);/q;+1/p-1
InChIKeyOADIJYCFJDBFNR-UHFFFAOYSA-M
MW474.58 g/mol
LogP0.95
Rot. Bonds10

About sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate

sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate (PubChem CID 159935064) has the molecular formula C27H35N2NaO4 and a molecular weight of 474.58 g/mol. Its IUPAC name is sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namesodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate
PubChem CID159935064
Molecular FormulaC27H35N2NaO4
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Namesodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate
SMILESCCCC(NC(=O)Cc1ccc(C(=O)[O-])c(OCC)c1)c1c(C)cccc1N1CCCCC1.[Na+]
InChIInChI=1S/C27H36N2O4.Na/c1-4-10-22(26-19(3)11-9-12-23(26)29-15-7-6-8-16-29)28-25(30)18-20-13-14-21(27(31)32)24(17-20)33-5-2;/h9,11-14,17,22H,4-8,10,15-16,18H2,1-3H3,(H,28,30)(H,31,32);/q;+1/p-1
InChIKeyOADIJYCFJDBFNR-UHFFFAOYSA-M
XLogP0.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
CID 10648847
2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid
CID 21261795
2-ethoxy-4-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)-2-propan-2-yloxyethyl]amino]ethyl]benzoic acid
CID 70438771
ethyl 4-[2-[[2-cyclobutyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoate
CID 10529183
[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
CID 118726958
ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate
CID 21261858
2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553
2-[3-ethoxy-4-(hydroxymethyl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 54477020
2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid
CID 143560523
2-(3-ethoxy-4-ethylphenyl)-N-[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]acetamide
CID 19025005

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate?
The IUPAC name of sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate (CID 159935064) is sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate.
What is the SMILES notation for sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate?
The canonical SMILES for sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate is CCCC(NC(=O)Cc1ccc(C(=O)[O-])c(OCC)c1)c1c(C)cccc1N1CCCCC1.[Na+].
What is the InChIKey of sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate?
The InChIKey is OADIJYCFJDBFNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N2O4.Na/c1-4-10-22(26-19(3)11-9-12-23(26)29-15-7-6-8-16-29)28-25(30)18-20-13-14-21(27(31)32)24(17-20)33-5-2;/h9,11-14,17,22H,4-8,10,15-16,18H2,1-3H3,(H,28,30)(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate?
sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate has a molecular weight of 474.58 g/mol, XLogP of 0.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate is sourced from PubChem (CID 159935064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).