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

C23H38N2O3S — CID 45189677

IUPAC1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNC2CCCCCCC2)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C23H38N2O3S/c1-27-23-15-19(16-24-20-7-5-3-2-4-6-8-20)9-10-22(23)28-18-21(26)17-25-11-13-29-14-12-25/h9-10,15,20-21,24,26H,2-8,11-14,16-18H2,1H3
InChIKeyUALKPXRSJWMGOV-UHFFFAOYSA-N
MW422.64 g/mol
LogP3.69
Rot. Bonds9

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

1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 45189677) has the molecular formula C23H38N2O3S and a molecular weight of 422.64 g/mol. Its IUPAC name is 1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID45189677
Molecular FormulaC23H38N2O3S
Molecular Weight422.64 g/mol
Exact Mass422.26
IUPAC Name1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNC2CCCCCCC2)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C23H38N2O3S/c1-27-23-15-19(16-24-20-7-5-3-2-4-6-8-20)9-10-22(23)28-18-21(26)17-25-11-13-29-14-12-25/h9-10,15,20-21,24,26H,2-8,11-14,16-18H2,1H3
InChIKeyUALKPXRSJWMGOV-UHFFFAOYSA-N
XLogP3.69
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 45189677) is 1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CNC2CCCCCCC2)ccc1OCC(O)CN1CCSCC1.
What is the InChIKey of 1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is UALKPXRSJWMGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3S/c1-27-23-15-19(16-24-20-7-5-3-2-4-6-8-20)9-10-22(23)28-18-21(26)17-25-11-13-29-14-12-25/h9-10,15,20-21,24,26H,2-8,11-14,16-18H2,1H3.
What are the key properties of 1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 422.64 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(cyclooctylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45189677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).