1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C21H34N2O3S — CID 45210605

IUPAC1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNC2CCCCC2)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C21H34N2O3S/c1-25-21-13-17(14-22-18-5-3-2-4-6-18)7-8-20(21)26-16-19(24)15-23-9-11-27-12-10-23/h7-8,13,18-19,22,24H,2-6,9-12,14-16H2,1H3
InChIKeyGRGSXZODDOLPME-UHFFFAOYSA-N
MW394.58 g/mol
LogP2.91
Rot. Bonds9

About 1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 45210605) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is 1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID45210605
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC Name1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNC2CCCCC2)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C21H34N2O3S/c1-25-21-13-17(14-22-18-5-3-2-4-6-18)7-8-20(21)26-16-19(24)15-23-9-11-27-12-10-23/h7-8,13,18-19,22,24H,2-6,9-12,14-16H2,1H3
InChIKeyGRGSXZODDOLPME-UHFFFAOYSA-N
XLogP2.91
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 45210605) is 1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CNC2CCCCC2)ccc1OCC(O)CN1CCSCC1.
What is the InChIKey of 1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is GRGSXZODDOLPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-25-21-13-17(14-22-18-5-3-2-4-6-18)7-8-20(21)26-16-19(24)15-23-9-11-27-12-10-23/h7-8,13,18-19,22,24H,2-6,9-12,14-16H2,1H3.
What are the key properties of 1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 394.58 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45210605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).