2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide

C13H17NO3 — CID 97180614

IUPAC2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide
SMILESCc1ccc(OCC(=O)NC[C@@H]2CO2)cc1C
InChIInChI=1S/C13H17NO3/c1-9-3-4-11(5-10(9)2)17-8-13(15)14-6-12-7-16-12/h3-5,12H,6-8H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeyHSDQVVDDHTUYJR-GFCCVEGCSA-N
MW235.28 g/mol
LogP1.20
Rot. Bonds5

About 2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide

2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide (PubChem CID 97180614) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide
PubChem CID97180614
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide
SMILESCc1ccc(OCC(=O)NC[C@@H]2CO2)cc1C
InChIInChI=1S/C13H17NO3/c1-9-3-4-11(5-10(9)2)17-8-13(15)14-6-12-7-16-12/h3-5,12H,6-8H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeyHSDQVVDDHTUYJR-GFCCVEGCSA-N
XLogP1.20
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R)-oxiran-2-yl]methyl]-2-phenoxyacetamide
CID 97180854
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
methyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572647
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylacetamide
CID 17404287
2-(4-bromo-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 845232
2-(2-methoxyphenoxy)-N-(oxiran-2-ylmethyl)acetamide
CID 102548369
2-(3,4-dimethylphenoxy)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119461053
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 19165327
2-(3,4-dimethylphenoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]acetamide
CID 110357017
2-(3-methyl-4-propan-2-ylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41099396
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide (CID 97180614) is 2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide is Cc1ccc(OCC(=O)NC[C@@H]2CO2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide?
The InChIKey is HSDQVVDDHTUYJR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-3-4-11(5-10(9)2)17-8-13(15)14-6-12-7-16-12/h3-5,12H,6-8H2,1-2H3,(H,14,15)/t12-/m1/s1.
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide?
2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide has a molecular weight of 235.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[[(2R)-oxiran-2-yl]methyl]acetamide is sourced from PubChem (CID 97180614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).