(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol

C21H35NO3 — CID 100802798

IUPAC(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
SMILESCC(C)c1ccc(OCCOC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C21H35NO3/c1-16(2)19-8-10-21(11-9-19)25-13-12-24-15-20(23)14-22-17(3)6-5-7-18(22)4/h8-11,16-18,20,23H,5-7,12-15H2,1-4H3/t17-,18-,20+/m0/s1
InChIKeyOKDQYRMAQYYREX-CMKODMSKSA-N
MW349.51 g/mol
LogP3.83
Rot. Bonds9

About (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol

(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol (PubChem CID 100802798) has the molecular formula C21H35NO3 and a molecular weight of 349.51 g/mol. Its IUPAC name is (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
PubChem CID100802798
Molecular FormulaC21H35NO3
Molecular Weight349.51 g/mol
Exact Mass349.26
IUPAC Name(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
SMILESCC(C)c1ccc(OCCOC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C21H35NO3/c1-16(2)19-8-10-21(11-9-19)25-13-12-24-15-20(23)14-22-17(3)6-5-7-18(22)4/h8-11,16-18,20,23H,5-7,12-15H2,1-4H3/t17-,18-,20+/m0/s1
InChIKeyOKDQYRMAQYYREX-CMKODMSKSA-N
XLogP3.83
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065291
1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 16800327
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 124721948
(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 51975381
1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 43865760
(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 7165322
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804
1-(2-methylpiperidin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 574512
1-(2,6-dimethylpiperidin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 3615080
(2S)-1-(4-cyclohexylphenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6559964
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6544613

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol?
The IUPAC name of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol (CID 100802798) is (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol is CC(C)c1ccc(OCCOC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)cc1.
What is the InChIKey of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol?
The InChIKey is OKDQYRMAQYYREX-CMKODMSKSA-N. The full InChI is InChI=1S/C21H35NO3/c1-16(2)19-8-10-21(11-9-19)25-13-12-24-15-20(23)14-22-17(3)6-5-7-18(22)4/h8-11,16-18,20,23H,5-7,12-15H2,1-4H3/t17-,18-,20+/m0/s1.
What are the key properties of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol?
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol has a molecular weight of 349.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 100802798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).