1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol

C26H44N2O4 — CID 42239961

IUPAC1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(CNC2CC(C)(C)CC(C)(C)C2)c1
InChIInChI=1S/C26H44N2O4/c1-25(2)13-20(14-26(3,4)18-25)27-15-19-12-23(31-5)6-7-24(19)32-17-22(30)16-28-10-8-21(29)9-11-28/h6-7,12,20-22,27,29-30H,8-11,13-18H2,1-5H3/t22-/m0/s1
InChIKeyYKUJGBPURCQIGT-QFIPXVFZSA-N
MW448.65 g/mol
LogP3.59
Rot. Bonds9

About 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol

1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol (PubChem CID 42239961) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
PubChem CID42239961
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Name1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(CNC2CC(C)(C)CC(C)(C)C2)c1
InChIInChI=1S/C26H44N2O4/c1-25(2)13-20(14-26(3,4)18-25)27-15-19-12-23(31-5)6-7-24(19)32-17-22(30)16-28-10-8-21(29)9-11-28/h6-7,12,20-22,27,29-30H,8-11,13-18H2,1-5H3/t22-/m0/s1
InChIKeyYKUJGBPURCQIGT-QFIPXVFZSA-N
XLogP3.59
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol with MolForge

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Related Compounds

1-[(2S)-3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97284935
1-[(2S)-3-[2-[[(5-chlorothiophen-2-yl)methylamino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 42215859
1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45250857
1-[(2S)-3-[2-[[cyclohexyl(methyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25294395
1-[(2R)-3-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 26395367
1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 45216069
1-[2-hydroxy-3-[4-methoxy-2-[[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 45222332
1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72910907
1-[(2R)-2-hydroxy-3-[4-methoxy-2-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42525570
2-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl-methylamino]-N-methylacetamide
CID 72869934
1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25386401
4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol
CID 26327292

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol (CID 42239961) is 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol is COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(CNC2CC(C)(C)CC(C)(C)C2)c1.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol?
The InChIKey is YKUJGBPURCQIGT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H44N2O4/c1-25(2)13-20(14-26(3,4)18-25)27-15-19-12-23(31-5)6-7-24(19)32-17-22(30)16-28-10-8-21(29)9-11-28/h6-7,12,20-22,27,29-30H,8-11,13-18H2,1-5H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol?
1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol has a molecular weight of 448.65 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 42239961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).