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

C22H37NO3 — CID 51422962

IUPAC(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,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)cc2)C1
InChIInChI=1S/C22H37NO3/c1-17-12-18(2)14-23(13-17)15-20(24)16-25-10-11-26-21-8-6-19(7-9-21)22(3,4)5/h6-9,17-18,20,24H,10-16H2,1-5H3/t17-,18+,20-/m0/s1
InChIKeyFOXKGUAZRBDKEL-NSHGMRRFSA-N
MW363.54 g/mol
LogP3.72
Rot. Bonds8

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

(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 51422962) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is (2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID51422962
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,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)cc2)C1
InChIInChI=1S/C22H37NO3/c1-17-12-18(2)14-23(13-17)15-20(24)16-25-10-11-26-21-8-6-19(7-9-21)22(3,4)5/h6-9,17-18,20,24H,10-16H2,1-5H3/t17-,18+,20-/m0/s1
InChIKeyFOXKGUAZRBDKEL-NSHGMRRFSA-N
XLogP3.72
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 53.72
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

1-(4-tert-butylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415688
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol
CID 100802808
(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 100798495
(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424644
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424701
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7165338
(2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol
CID 97307841
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 12006100
(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 27532210

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol (CID 51422962) is (2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,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)cc2)C1.
What is the InChIKey of (2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is FOXKGUAZRBDKEL-NSHGMRRFSA-N. The full InChI is InChI=1S/C22H37NO3/c1-17-12-18(2)14-23(13-17)15-20(24)16-25-10-11-26-21-8-6-19(7-9-21)22(3,4)5/h6-9,17-18,20,24H,10-16H2,1-5H3/t17-,18+,20-/m0/s1.
What are the key properties of (2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 363.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 51422962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).