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

C20H33NO3 — CID 7424644

IUPAC(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESCc1ccc(OCCOC[C@@H](O)CN2C[C@@H](C)C[C@H](C)C2)cc1C
InChIInChI=1S/C20H33NO3/c1-15-9-16(2)12-21(11-15)13-19(22)14-23-7-8-24-20-6-5-17(3)18(4)10-20/h5-6,10,15-16,19,22H,7-9,11-14H2,1-4H3/t15-,16-,19-/m0/s1
InChIKeyYRICGBORXDOMKB-BXWFABGCSA-N
MW335.49 g/mol
LogP3.04
Rot. Bonds8

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

(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 7424644) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is (2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID7424644
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
SMILESCc1ccc(OCCOC[C@@H](O)CN2C[C@@H](C)C[C@H](C)C2)cc1C
InChIInChI=1S/C20H33NO3/c1-15-9-16(2)12-21(11-15)13-19(22)14-23-7-8-24-20-6-5-17(3)18(4)10-20/h5-6,10,15-16,19,22H,7-9,11-14H2,1-4H3/t15-,16-,19-/m0/s1
InChIKeyYRICGBORXDOMKB-BXWFABGCSA-N
XLogP3.04
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 ≤ 53.04
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-(2,6-dimethylmorpholin-4-yl)-3-[2-(3,4-dimethylphenoxy)ethoxy]propan-2-ol
CID 18590100
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenoxy)ethoxy]propan-2-ol
CID 100802808
(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 51422962
(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
1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 16800327
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 42443332
ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 16800328
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7195398
(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-(3,4-dimethylphenoxy)butan-2-ol
CID 35581761
1-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenoxy)butan-2-ol
CID 56724974
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424701

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol (CID 7424644) is (2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol is Cc1ccc(OCCOC[C@@H](O)CN2C[C@@H](C)C[C@H](C)C2)cc1C.
What is the InChIKey of (2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is YRICGBORXDOMKB-BXWFABGCSA-N. The full InChI is InChI=1S/C20H33NO3/c1-15-9-16(2)12-21(11-15)13-19(22)14-23-7-8-24-20-6-5-17(3)18(4)10-20/h5-6,10,15-16,19,22H,7-9,11-14H2,1-4H3/t15-,16-,19-/m0/s1.
What are the key properties of (2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol?
(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 335.49 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 7424644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).