ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate

C24H32N2O6S — CID 69353578

IUPACethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(NCC(O)COc3ccc(O)c(S(C)=O)c3)CC2)cc1
InChIInChI=1S/C24H32N2O6S/c1-3-31-24(29)17-4-6-19(7-5-17)26-12-10-18(11-13-26)25-15-20(27)16-32-21-8-9-22(28)23(14-21)33(2)30/h4-9,14,18,20,25,27-28H,3,10-13,15-16H2,1-2H3
InChIKeyJFRXUXFZWIQXOX-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.30
Rot. Bonds10

About ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate

ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate (PubChem CID 69353578) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate
PubChem CID69353578
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Nameethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(NCC(O)COc3ccc(O)c(S(C)=O)c3)CC2)cc1
InChIInChI=1S/C24H32N2O6S/c1-3-31-24(29)17-4-6-19(7-5-17)26-12-10-18(11-13-26)25-15-20(27)16-32-21-8-9-22(28)23(14-21)33(2)30/h4-9,14,18,20,25,27-28H,3,10-13,15-16H2,1-2H3
InChIKeyJFRXUXFZWIQXOX-UHFFFAOYSA-N
XLogP2.30
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate with MolForge

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Related Compounds

ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 18768664
N-cyclopentyl-4-[4-[[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]piperidin-1-yl]benzamide
CID 42480876
ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
CID 24936762
ethyl 5-[3-(cyclopentylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028311
1-[4-[3-(cyclopropylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138958786
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
N-[4-[4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]cyclopentanecarboxamide
CID 45183357
4-[[3-(4-carbamoylphenoxy)-2-hydroxypropyl]amino]piperidine-1-carboxylic acid
CID 22269204
ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 20760338
1-(cyclopentylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 18838017
1-[4-[(2R)-3-(cycloheptylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 2102296
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate (CID 69353578) is ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(NCC(O)COc3ccc(O)c(S(C)=O)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate?
The InChIKey is JFRXUXFZWIQXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-3-31-24(29)17-4-6-19(7-5-17)26-12-10-18(11-13-26)25-15-20(27)16-32-21-8-9-22(28)23(14-21)33(2)30/h4-9,14,18,20,25,27-28H,3,10-13,15-16H2,1-2H3.
What are the key properties of ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate?
ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate has a molecular weight of 476.60 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate is sourced from PubChem (CID 69353578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).