2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide

C22H26N2O3 — CID 20990071

IUPAC2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
SMILESCc1ccc(C)c(OCCOc2ccc(CCNC(=O)CC#N)cc2)c1C
InChIInChI=1S/C22H26N2O3/c1-16-4-5-17(2)22(18(16)3)27-15-14-26-20-8-6-19(7-9-20)11-13-24-21(25)10-12-23/h4-9H,10-11,13-15H2,1-3H3,(H,24,25)
InChIKeySIKCQECYCIXJPQ-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.64
Rot. Bonds9

About 2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide

2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide (PubChem CID 20990071) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
PubChem CID20990071
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
SMILESCc1ccc(C)c(OCCOc2ccc(CCNC(=O)CC#N)cc2)c1C
InChIInChI=1S/C22H26N2O3/c1-16-4-5-17(2)22(18(16)3)27-15-14-26-20-8-6-19(7-9-20)11-13-24-21(25)10-12-23/h4-9H,10-11,13-15H2,1-3H3,(H,24,25)
InChIKeySIKCQECYCIXJPQ-UHFFFAOYSA-N
XLogP3.64
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.64
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-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20993463
2-cyano-N-[2-[4-(2-phenylethoxy)phenyl]ethyl]acetamide
CID 22684460
2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide
CID 108924299
N-[2-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]ethyl]-2-cyanoacetamide
CID 22680206
2-cyano-N-[2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 22684620
2-cyano-N-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]acetamide
CID 22684691
2-cyano-N-[[4-(2-phenoxyethoxy)phenyl]methyl]acetamide
CID 20992997
2-cyano-N-[2-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984674
2-cyano-N-[[4-(2-phenylethoxy)phenyl]methyl]acetamide
CID 22682756
2-(4-methylphenoxy)-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101131
N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-2-cyanoacetamide
CID 20985280

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide?
The IUPAC name of 2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide (CID 20990071) is 2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide?
The canonical SMILES for 2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide is Cc1ccc(C)c(OCCOc2ccc(CCNC(=O)CC#N)cc2)c1C.
What is the InChIKey of 2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide?
The InChIKey is SIKCQECYCIXJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-4-5-17(2)22(18(16)3)27-15-14-26-20-8-6-19(7-9-20)11-13-24-21(25)10-12-23/h4-9H,10-11,13-15H2,1-3H3,(H,24,25).
What are the key properties of 2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide?
2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide has a molecular weight of 366.46 g/mol, XLogP of 3.64, 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-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 20990071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).