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

C19H31NO4 — CID 7165322

IUPAC(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
SMILESCOc1cccc(OCCOC[C@@H](O)CN2[C@H](C)CCC[C@H]2C)c1
InChIInChI=1S/C19H31NO4/c1-15-6-4-7-16(2)20(15)13-17(21)14-23-10-11-24-19-9-5-8-18(12-19)22-3/h5,8-9,12,15-17,21H,4,6-7,10-11,13-14H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyWSXSDCXBCMPZFF-ZACQAIPSSA-N
MW337.46 g/mol
LogP2.71
Rot. Bonds9

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

(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol (PubChem CID 7165322) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
PubChem CID7165322
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
SMILESCOc1cccc(OCCOC[C@@H](O)CN2[C@H](C)CCC[C@H]2C)c1
InChIInChI=1S/C19H31NO4/c1-15-6-4-7-16(2)20(15)13-17(21)14-23-10-11-24-19-9-5-8-18(12-19)22-3/h5,8-9,12,15-17,21H,4,6-7,10-11,13-14H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyWSXSDCXBCMPZFF-ZACQAIPSSA-N
XLogP2.71
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 16800327
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 100802798
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7165456
1-(3-methoxyphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 2770246
(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-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 9498868
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 30930104
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6544613
1-(2,6-dimethylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol chloride
CID 21236643
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 11901367
1-methoxy-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2263044

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol (CID 7165322) is (2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol is COc1cccc(OCCOC[C@@H](O)CN2[C@H](C)CCC[C@H]2C)c1.
What is the InChIKey of (2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
The InChIKey is WSXSDCXBCMPZFF-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H31NO4/c1-15-6-4-7-16(2)20(15)13-17(21)14-23-10-11-24-19-9-5-8-18(12-19)22-3/h5,8-9,12,15-17,21H,4,6-7,10-11,13-14H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of (2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol has a molecular weight of 337.46 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 7165322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).