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

C20H33NO3 — CID 16800327

IUPAC1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
SMILESCc1ccc(OCCOCC(O)CN2C(C)CCCC2C)cc1C
InChIInChI=1S/C20H33NO3/c1-15-8-9-20(12-16(15)2)24-11-10-23-14-19(22)13-21-17(3)6-5-7-18(21)4/h8-9,12,17-19,22H,5-7,10-11,13-14H2,1-4H3
InChIKeyUNOLXCZMMZMVKQ-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.32
Rot. Bonds8

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

1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol (PubChem CID 16800327) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
PubChem CID16800327
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
SMILESCc1ccc(OCCOCC(O)CN2C(C)CCCC2C)cc1C
InChIInChI=1S/C20H33NO3/c1-15-8-9-20(12-16(15)2)24-11-10-23-14-19(22)13-21-17(3)6-5-7-18(21)4/h8-9,12,17-19,22H,5-7,10-11,13-14H2,1-4H3
InChIKeyUNOLXCZMMZMVKQ-UHFFFAOYSA-N
XLogP3.32
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.32
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

(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 7165322
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 100802798
(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424644
1-(2,6-dimethylmorpholin-4-yl)-3-[2-(3,4-dimethylphenoxy)ethoxy]propan-2-ol
CID 18590100
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6544613
(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
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7424688
1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 18590108
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6981695
(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 11869840
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 3412059

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol (CID 16800327) is 1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol is Cc1ccc(OCCOCC(O)CN2C(C)CCCC2C)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
The InChIKey is UNOLXCZMMZMVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-15-8-9-20(12-16(15)2)24-11-10-23-14-19(22)13-21-17(3)6-5-7-18(21)4/h8-9,12,17-19,22H,5-7,10-11,13-14H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol has a molecular weight of 335.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 16800327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).