(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol

C26H45NO3 — CID 100798495

IUPAC(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)C1
InChIInChI=1S/C26H45NO3/c1-19-13-20(2)16-27(15-19)17-22(28)18-29-11-12-30-24-10-9-21(25(3,4)5)14-23(24)26(6,7)8/h9-10,14,19-20,22,28H,11-13,15-18H2,1-8H3/t19-,20-,22-/m1/s1
InChIKeyOVAHSFANFACHDY-KCZVDYSFSA-N
MW419.65 g/mol
LogP5.02
Rot. Bonds8

About (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol

(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 100798495) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID100798495
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)C1
InChIInChI=1S/C26H45NO3/c1-19-13-20(2)16-27(15-19)17-22(28)18-29-11-12-30-24-10-9-21(25(3,4)5)14-23(24)26(6,7)8/h9-10,14,19-20,22,28H,11-13,15-18H2,1-8H3/t19-,20-,22-/m1/s1
InChIKeyOVAHSFANFACHDY-KCZVDYSFSA-N
XLogP5.02
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 51422962
1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3416270
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424701
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol
CID 100802808
1-(4-tert-butylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415688
(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424644
(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
CID 100798404
1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 45283684
[3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium
CID 91670395
[(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium
CID 100798450
1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 46901719
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 27044185

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol (CID 100798495) is (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol is C[C@@H]1C[C@@H](C)CN(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)C1.
What is the InChIKey of (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is OVAHSFANFACHDY-KCZVDYSFSA-N. The full InChI is InChI=1S/C26H45NO3/c1-19-13-20(2)16-27(15-19)17-22(28)18-29-11-12-30-24-10-9-21(25(3,4)5)14-23(24)26(6,7)8/h9-10,14,19-20,22,28H,11-13,15-18H2,1-8H3/t19-,20-,22-/m1/s1.
What are the key properties of (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 419.65 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 100798495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).