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

C21H36N2O5 — CID 45250857

IUPAC1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1ccc(OCC(O)CN2CCC(O)CC2)c(CNCCOC(C)C)c1
InChIInChI=1S/C21H36N2O5/c1-16(2)27-11-8-22-13-17-12-20(26-3)4-5-21(17)28-15-19(25)14-23-9-6-18(24)7-10-23/h4-5,12,16,18-19,22,24-25H,6-11,13-15H2,1-3H3
InChIKeyMMHZRTHNSRJSQT-UHFFFAOYSA-N
MW396.53 g/mol
LogP1.41
Rot. Bonds12

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

1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol (PubChem CID 45250857) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
PubChem CID45250857
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Name1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1ccc(OCC(O)CN2CCC(O)CC2)c(CNCCOC(C)C)c1
InChIInChI=1S/C21H36N2O5/c1-16(2)27-11-8-22-13-17-12-20(26-3)4-5-21(17)28-15-19(25)14-23-9-6-18(24)7-10-23/h4-5,12,16,18-19,22,24-25H,6-11,13-15H2,1-3H3
InChIKeyMMHZRTHNSRJSQT-UHFFFAOYSA-N
XLogP1.41
TPSA83.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol with MolForge

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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-(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-[(2S)-3-[2-[[(5-chlorothiophen-2-yl)methylamino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 42215859
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
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
1-[(2S)-3-[2-[[cyclohexyl(methyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25294395
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-[(2S)-2-hydroxy-3-[3-[(3-propan-2-yloxypropylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 42513203

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol (CID 45250857) is 1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol is COc1ccc(OCC(O)CN2CCC(O)CC2)c(CNCCOC(C)C)c1.
What is the InChIKey of 1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol?
The InChIKey is MMHZRTHNSRJSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-16(2)27-11-8-22-13-17-12-20(26-3)4-5-21(17)28-15-19(25)14-23-9-6-18(24)7-10-23/h4-5,12,16,18-19,22,24-25H,6-11,13-15H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol?
1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol has a molecular weight of 396.53 g/mol, XLogP of 1.41, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 45250857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).