N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide

C16H23NO2S — CID 82707409

IUPACN-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide
SMILESCC(c1ccccc1O)N(C)C(=O)CC1CCSCC1
InChIInChI=1S/C16H23NO2S/c1-12(14-5-3-4-6-15(14)18)17(2)16(19)11-13-7-9-20-10-8-13/h3-6,12-13,18H,7-11H2,1-2H3
InChIKeyUNTCTRPJOMEIHT-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.44
Rot. Bonds4

About N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide

N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide (PubChem CID 82707409) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide
PubChem CID82707409
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide
SMILESCC(c1ccccc1O)N(C)C(=O)CC1CCSCC1
InChIInChI=1S/C16H23NO2S/c1-12(14-5-3-4-6-15(14)18)17(2)16(19)11-13-7-9-20-10-8-13/h3-6,12-13,18H,7-11H2,1-2H3
InChIKeyUNTCTRPJOMEIHT-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethylamino)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylacetamide
CID 54874331
2-cyclopentyl-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 134054508
N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-pyrrolidin-2-ylacetamide
CID 61364284
2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
CID 83145675
4-amino-N-[1-(2-hydroxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 81087863
2-(azetidin-3-yl)-N-[1-(2-chlorophenyl)ethyl]-N-methylacetamide
CID 64610155
N-[1-(2-hydroxyphenyl)ethyl]-N-methylpentanamide
CID 54916026
N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-methyl-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 124514172
N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 54913397
N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 61043693
3-ethoxy-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide
CID 62590459
3-cyclopropyl-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbut-2-enamide
CID 127265601

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide?
The IUPAC name of N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide (CID 82707409) is N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide is CC(c1ccccc1O)N(C)C(=O)CC1CCSCC1.
What is the InChIKey of N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide?
The InChIKey is UNTCTRPJOMEIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12(14-5-3-4-6-15(14)18)17(2)16(19)11-13-7-9-20-10-8-13/h3-6,12-13,18H,7-11H2,1-2H3.
What are the key properties of N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide?
N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide has a molecular weight of 293.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(thian-4-yl)acetamide is sourced from PubChem (CID 82707409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).