1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol

C25H36N2O4 — CID 45216069

IUPAC1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1ccc(OCC(O)CN2CCC(O)CC2)c(CNCCc2ccccc2C)c1
InChIInChI=1S/C25H36N2O4/c1-19-5-3-4-6-20(19)9-12-26-16-21-15-24(30-2)7-8-25(21)31-18-23(29)17-27-13-10-22(28)11-14-27/h3-8,15,22-23,26,28-29H,9-14,16-18H2,1-2H3
InChIKeyYRIKCBZFGBBPHC-UHFFFAOYSA-N
MW428.57 g/mol
LogP2.53
Rot. Bonds11

About 1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol

1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol (PubChem CID 45216069) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol
PubChem CID45216069
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1ccc(OCC(O)CN2CCC(O)CC2)c(CNCCc2ccccc2C)c1
InChIInChI=1S/C25H36N2O4/c1-19-5-3-4-6-20(19)9-12-26-16-21-15-24(30-2)7-8-25(21)31-18-23(29)17-27-13-10-22(28)11-14-27/h3-8,15,22-23,26,28-29H,9-14,16-18H2,1-2H3
InChIKeyYRIKCBZFGBBPHC-UHFFFAOYSA-N
XLogP2.53
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45250857
1-[(2S)-3-[2-[[(5-chlorothiophen-2-yl)methylamino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 42215859
(2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26390841
1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245131
1-[(2S)-3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97284935
1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42239961
1-[(2S)-3-[2-[[cyclohexyl(methyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25294395
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-hydroxy-3-(2-methylphenoxy)propyl]piperidin-4-ol
CID 110877353
1-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-5-methoxyphenoxy]-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-ol
CID 171442383
1-[(2R)-2-hydroxy-3-[4-methoxy-2-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42525570

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol (CID 45216069) is 1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol is COc1ccc(OCC(O)CN2CCC(O)CC2)c(CNCCc2ccccc2C)c1.
What is the InChIKey of 1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol?
The InChIKey is YRIKCBZFGBBPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-19-5-3-4-6-20(19)9-12-26-16-21-15-24(30-2)7-8-25(21)31-18-23(29)17-27-13-10-22(28)11-14-27/h3-8,15,22-23,26,28-29H,9-14,16-18H2,1-2H3.
What are the key properties of 1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol?
1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol has a molecular weight of 428.57 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[4-methoxy-2-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 45216069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).