2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide

C21H24N2O3 — CID 22684620

IUPAC2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
SMILESCc1ccc(OCCOc2cccc(CCNC(=O)CC#N)c2)cc1C
InChIInChI=1S/C21H24N2O3/c1-16-6-7-20(14-17(16)2)26-13-12-25-19-5-3-4-18(15-19)9-11-23-21(24)8-10-22/h3-7,14-15H,8-9,11-13H2,1-2H3,(H,23,24)
InChIKeyXTTOLEZZMBIMIP-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.33
Rot. Bonds9

About 2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide

2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide (PubChem CID 22684620) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
PubChem CID22684620
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
SMILESCc1ccc(OCCOc2cccc(CCNC(=O)CC#N)c2)cc1C
InChIInChI=1S/C21H24N2O3/c1-16-6-7-20(14-17(16)2)26-13-12-25-19-5-3-4-18(15-19)9-11-23-21(24)8-10-22/h3-7,14-15H,8-9,11-13H2,1-2H3,(H,23,24)
InChIKeyXTTOLEZZMBIMIP-UHFFFAOYSA-N
XLogP3.33
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.33
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-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 22684436
2-cyano-N-[2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 22687178
2-(3,4-dimethylphenoxy)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 112977913
2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20993463
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-[4-(2-phenylethoxy)phenyl]ethyl]acetamide
CID 22684460
2-cyano-N-[2-[2-[2-(3-methylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984576
2-cyano-N-[2-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20986864
2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethanamine
CID 22681607
2-cyano-N-[2-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984674
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide?
The IUPAC name of 2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide (CID 22684620) is 2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide?
The canonical SMILES for 2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide is Cc1ccc(OCCOc2cccc(CCNC(=O)CC#N)c2)cc1C.
What is the InChIKey of 2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide?
The InChIKey is XTTOLEZZMBIMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-6-7-20(14-17(16)2)26-13-12-25-19-5-3-4-18(15-19)9-11-23-21(24)8-10-22/h3-7,14-15H,8-9,11-13H2,1-2H3,(H,23,24).
What are the key properties of 2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide?
2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide has a molecular weight of 352.43 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 22684620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).