methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate

C21H34N2O4S — CID 45235231

IUPACmethyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2ccc(CNCCCSC)cc2)CC1
InChIInChI=1S/C21H34N2O4S/c1-26-21(25)18-8-11-23(12-9-18)15-19(24)16-27-20-6-4-17(5-7-20)14-22-10-3-13-28-2/h4-7,18-19,22,24H,3,8-16H2,1-2H3
InChIKeyUHOQESQNXKBUBG-UHFFFAOYSA-N
MW410.58 g/mol
LogP2.15
Rot. Bonds12

About methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate

methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate (PubChem CID 45235231) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
PubChem CID45235231
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Namemethyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(O)COc2ccc(CNCCCSC)cc2)CC1
InChIInChI=1S/C21H34N2O4S/c1-26-21(25)18-8-11-23(12-9-18)15-19(24)16-27-20-6-4-17(5-7-20)14-22-10-3-13-28-2/h4-7,18-19,22,24H,3,8-16H2,1-2H3
InChIKeyUHOQESQNXKBUBG-UHFFFAOYSA-N
XLogP2.15
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45212235
methyl 1-[2-hydroxy-3-[4-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45212737
(2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42241832
methyl 1-[3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45197929
methyl 1-[3-[3-[(3-cyclopentylpropylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 70785884
methyl 1-[3-[3-[(tert-butylamino)methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45180510
methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42531548
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
N-benzyl-1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxamide
CID 24534494
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015
methyl 1-[2-hydroxy-3-[3-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 45190866
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-4-carboxamide
CID 110882716

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate (CID 45235231) is methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(O)COc2ccc(CNCCCSC)cc2)CC1.
What is the InChIKey of methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate?
The InChIKey is UHOQESQNXKBUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-26-21(25)18-8-11-23(12-9-18)15-19(24)16-27-20-6-4-17(5-7-20)14-22-10-3-13-28-2/h4-7,18-19,22,24H,3,8-16H2,1-2H3.
What are the key properties of methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate?
methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate has a molecular weight of 410.58 g/mol, XLogP of 2.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-hydroxy-3-[4-[(3-methylsulfanylpropylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 45235231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).