1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

C25H38N2O4 — CID 25386401

IUPAC1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESC#CCN(Cc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1)C1CCCCC1
InChIInChI=1S/C25H38N2O4/c1-3-13-27(21-7-5-4-6-8-21)17-20-16-24(30-2)9-10-25(20)31-19-23(29)18-26-14-11-22(28)12-15-26/h1,9-10,16,21-23,28-29H,4-8,11-15,17-19H2,2H3/t23-/m1/s1
InChIKeyLRRMNWZJTPEIEC-HSZRJFAPSA-N
MW430.59 g/mol
LogP2.66
Rot. Bonds10

About 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (PubChem CID 25386401) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
PubChem CID25386401
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Name1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESC#CCN(Cc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1)C1CCCCC1
InChIInChI=1S/C25H38N2O4/c1-3-13-27(21-7-5-4-6-8-21)17-20-16-24(30-2)9-10-25(20)31-19-23(29)18-26-14-11-22(28)12-15-26/h1,9-10,16,21-23,28-29H,4-8,11-15,17-19H2,2H3/t23-/m1/s1
InChIKeyLRRMNWZJTPEIEC-HSZRJFAPSA-N
XLogP2.66
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol with MolForge

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Related Compounds

1-[(2S)-3-[2-[[cyclohexyl(methyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25294395
1-[(2S)-3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97284935
1-[(2R)-2-hydroxy-3-[4-methoxy-2-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42525570
1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72910907
2-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl-methylamino]-N-methylacetamide
CID 72869934
1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42239961
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
1-[3-[4-[[cyclopropyl(ethyl)amino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72914453
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[(2R)-3-[2-[[2-(2-fluorophenyl)ethylamino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 26395367

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (CID 25386401) is 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is C#CCN(Cc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1)C1CCCCC1.
What is the InChIKey of 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The InChIKey is LRRMNWZJTPEIEC-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-3-13-27(21-7-5-4-6-8-21)17-20-16-24(30-2)9-10-25(20)31-19-23(29)18-26-14-11-22(28)12-15-26/h1,9-10,16,21-23,28-29H,4-8,11-15,17-19H2,2H3/t23-/m1/s1.
What are the key properties of 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 430.59 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 25386401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).