N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide

C25H39NO2S — CID 138547706

IUPACN-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide
SMILESCCN(CC1SCCC1C1CCCCCCCC1)C(=O)COc1ccccc1C
InChIInChI=1S/C25H39NO2S/c1-3-26(25(27)19-28-23-15-11-10-12-20(23)2)18-24-22(16-17-29-24)21-13-8-6-4-5-7-9-14-21/h10-12,15,21-22,24H,3-9,13-14,16-19H2,1-2H3
InChIKeyHTMOBOLSOFCRIG-UHFFFAOYSA-N
MW417.66 g/mol
LogP6.09
Rot. Bonds7

About N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide

N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide (PubChem CID 138547706) has the molecular formula C25H39NO2S and a molecular weight of 417.66 g/mol. Its IUPAC name is N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide
PubChem CID138547706
Molecular FormulaC25H39NO2S
Molecular Weight417.66 g/mol
Exact Mass417.27
IUPAC NameN-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide
SMILESCCN(CC1SCCC1C1CCCCCCCC1)C(=O)COc1ccccc1C
InChIInChI=1S/C25H39NO2S/c1-3-26(25(27)19-28-23-15-11-10-12-20(23)2)18-24-22(16-17-29-24)21-13-8-6-4-5-7-9-14-21/h10-12,15,21-22,24H,3-9,13-14,16-19H2,1-2H3
InChIKeyHTMOBOLSOFCRIG-UHFFFAOYSA-N
XLogP6.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.66
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-(2-methylphenoxy)-N-(2-thiaspiro[4.7]dodecan-3-ylmethyl)acetamide
CID 123486956
N-cycloheptyl-N-methyl-2-(2-methylphenoxy)acetamide
CID 55468950
N-(2-cycloheptylpyrazolidin-3-yl)-N-[(3-cycloheptylthiolan-2-yl)methyl]-2-(2-hydroxy-4-methylphenoxy)acetamide
CID 123632474
N-(cyclopropylmethyl)-N-methyl-2-(2-methylphenoxy)acetamide
CID 94158151
N-(cyclohexylmethyl)-N-ethyl-2-(4-methylphenoxy)acetamide
CID 67511309
2-(2-ethoxyphenoxy)-N,N-diethylacetamide
CID 60625239
N,N-dicyclohexyl-2-[2-[2-(dicyclohexylamino)-2-oxoethoxy]phenoxy]acetamide
CID 162174733
ethyl 2-[cyclopropyl-[2-(2-methylphenoxy)acetyl]amino]acetate
CID 61410246
2-(4-chloro-2-methylphenoxy)-N-ethyl-N-(oxan-2-ylmethyl)acetamide
CID 91764944
N,N-diethyl-2-(5-fluoro-2-methylphenoxy)acetamide
CID 102975425
(2R)-N-cyclohexyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100542461
N-cyclopentyl-2-[[2-(2-methylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132985880

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide (CID 138547706) is N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide is CCN(CC1SCCC1C1CCCCCCCC1)C(=O)COc1ccccc1C.
What is the InChIKey of N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide?
The InChIKey is HTMOBOLSOFCRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2S/c1-3-26(25(27)19-28-23-15-11-10-12-20(23)2)18-24-22(16-17-29-24)21-13-8-6-4-5-7-9-14-21/h10-12,15,21-22,24H,3-9,13-14,16-19H2,1-2H3.
What are the key properties of N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide?
N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide has a molecular weight of 417.66 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclononylthiolan-2-yl)methyl]-N-ethyl-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 138547706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).