2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide

C21H25NO4S2 — CID 9371764

IUPAC2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCOc1cc(C2SCCS2)ccc1OCC(=O)NCCOc1cccc(C)c1
InChIInChI=1S/C21H25NO4S2/c1-15-4-3-5-17(12-15)25-9-8-22-20(23)14-26-18-7-6-16(13-19(18)24-2)21-27-10-11-28-21/h3-7,12-13,21H,8-11,14H2,1-2H3,(H,22,23)
InChIKeyMQUMCULWYYUSEO-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.06
Rot. Bonds9

About 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide

2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 9371764) has the molecular formula C21H25NO4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID9371764
Molecular FormulaC21H25NO4S2
Molecular Weight419.57 g/mol
Exact Mass419.12
IUPAC Name2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCOc1cc(C2SCCS2)ccc1OCC(=O)NCCOc1cccc(C)c1
InChIInChI=1S/C21H25NO4S2/c1-15-4-3-5-17(12-15)25-9-8-22-20(23)14-26-18-7-6-16(13-19(18)24-2)21-27-10-11-28-21/h3-7,12-13,21H,8-11,14H2,1-2H3,(H,22,23)
InChIKeyMQUMCULWYYUSEO-UHFFFAOYSA-N
XLogP4.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyl-2-methoxyphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 17413856
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenoxy)acetamide
CID 8935101
2-(2-bromo-4-methylphenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9372061
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 29349192
2-(3,4-dimethoxyphenyl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533354
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-propoxyphenyl)acetamide
CID 24581970
N-(3-cyanophenyl)-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetamide
CID 7706398
4-methyl-2-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethoxy]benzamide
CID 17422361
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318191
2-(2-chloro-4-cyano-6-methoxyphenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9371909

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 9371764) is 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide is COc1cc(C2SCCS2)ccc1OCC(=O)NCCOc1cccc(C)c1.
What is the InChIKey of 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is MQUMCULWYYUSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S2/c1-15-4-3-5-17(12-15)25-9-8-22-20(23)14-26-18-7-6-16(13-19(18)24-2)21-27-10-11-28-21/h3-7,12-13,21H,8-11,14H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 419.57 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 9371764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).