(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C19H32N2O3S — CID 25309015

IUPAC(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(CNCCSC)cc1OC[C@H](O)CN1CCCCC1
InChIInChI=1S/C19H32N2O3S/c1-23-18-7-6-16(13-20-8-11-25-2)12-19(18)24-15-17(22)14-21-9-4-3-5-10-21/h6-7,12,17,20,22H,3-5,8-11,13-15H2,1-2H3/t17-/m1/s1
InChIKeyTVUQEGCEGCGKHS-QGZVFWFLSA-N
MW368.54 g/mol
LogP2.37
Rot. Bonds11

About (2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 25309015) has the molecular formula C19H32N2O3S and a molecular weight of 368.54 g/mol. Its IUPAC name is (2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID25309015
Molecular FormulaC19H32N2O3S
Molecular Weight368.54 g/mol
Exact Mass368.21
IUPAC Name(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(CNCCSC)cc1OC[C@H](O)CN1CCCCC1
InChIInChI=1S/C19H32N2O3S/c1-23-18-7-6-16(13-20-8-11-25-2)12-19(18)24-15-17(22)14-21-9-4-3-5-10-21/h6-7,12,17,20,22H,3-5,8-11,13-15H2,1-2H3/t17-/m1/s1
InChIKeyTVUQEGCEGCGKHS-QGZVFWFLSA-N
XLogP2.37
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
4-[2-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]phenol
CID 45226282
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
(2S)-1-[4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42241832
(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25292162
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
1-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45248809
1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45197962
1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45200245

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 25309015) is (2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is COc1ccc(CNCCSC)cc1OC[C@H](O)CN1CCCCC1.
What is the InChIKey of (2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is TVUQEGCEGCGKHS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H32N2O3S/c1-23-18-7-6-16(13-20-8-11-25-2)12-19(18)24-15-17(22)14-21-9-4-3-5-10-21/h6-7,12,17,20,22H,3-5,8-11,13-15H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 368.54 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 25309015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).