2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide

C21H24N2O3 — CID 20993463

IUPAC2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide
SMILESCc1ccc(C)c(OCCOc2cccc(CNC(=O)CC#N)c2)c1C
InChIInChI=1S/C21H24N2O3/c1-15-7-8-16(2)21(17(15)3)26-12-11-25-19-6-4-5-18(13-19)14-23-20(24)9-10-22/h4-8,13H,9,11-12,14H2,1-3H3,(H,23,24)
InChIKeyRGUFFBKRMYHFRZ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.60
Rot. Bonds8

About 2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide

2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide (PubChem CID 20993463) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide
PubChem CID20993463
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide
SMILESCc1ccc(C)c(OCCOc2cccc(CNC(=O)CC#N)c2)c1C
InChIInChI=1S/C21H24N2O3/c1-15-7-8-16(2)21(17(15)3)26-12-11-25-19-6-4-5-18(13-19)14-23-20(24)9-10-22/h4-8,13H,9,11-12,14H2,1-3H3,(H,23,24)
InChIKeyRGUFFBKRMYHFRZ-UHFFFAOYSA-N
XLogP3.60
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20984627
2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20990071
2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 22684620
2-cyano-N-[[3-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide
CID 22687978
2-cyano-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]acetamide
CID 20984569
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556
3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid
CID 20991592
2-cyano-N-[[4-(2-phenoxyethoxy)phenyl]methyl]acetamide
CID 20992997
2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide
CID 108924299
2-cyano-N-[[4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 22687439
2-cyano-N-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 22684436
1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974288

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide (CID 20993463) is 2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide is Cc1ccc(C)c(OCCOc2cccc(CNC(=O)CC#N)c2)c1C.
What is the InChIKey of 2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide?
The InChIKey is RGUFFBKRMYHFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-7-8-16(2)21(17(15)3)26-12-11-25-19-6-4-5-18(13-19)14-23-20(24)9-10-22/h4-8,13H,9,11-12,14H2,1-3H3,(H,23,24).
What are the key properties of 2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide?
2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide has a molecular weight of 352.43 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide is sourced from PubChem (CID 20993463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).