2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide

C22H26N2O5 — CID 20990961

IUPAC2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide
SMILESCCOc1ccccc1OCCOc1ccc(CNC(=O)CC#N)cc1OCC
InChIInChI=1S/C22H26N2O5/c1-3-26-18-7-5-6-8-19(18)28-13-14-29-20-10-9-17(15-21(20)27-4-2)16-24-22(25)11-12-23/h5-10,15H,3-4,11,13-14,16H2,1-2H3,(H,24,25)
InChIKeyAKQFEFVZKNPFEE-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.47
Rot. Bonds12

About 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide

2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide (PubChem CID 20990961) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide
PubChem CID20990961
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide
SMILESCCOc1ccccc1OCCOc1ccc(CNC(=O)CC#N)cc1OCC
InChIInChI=1S/C22H26N2O5/c1-3-26-18-7-5-6-8-19(18)28-13-14-29-20-10-9-17(15-21(20)27-4-2)16-24-22(25)11-12-23/h5-10,15H,3-4,11,13-14,16H2,1-2H3,(H,24,25)
InChIKeyAKQFEFVZKNPFEE-UHFFFAOYSA-N
XLogP3.47
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20989951
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-cyanoacetamide
CID 20994358
2-cyano-N-[[4-methoxy-3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20990609
2-cyano-N-[2-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984674
2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide
CID 22683884
N-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl]-2-cyanoacetamide
CID 20991454
2-cyano-N-[3-[[[2-(2-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923951
2-cyano-N-[[4-methoxy-3-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 22684082
2-cyano-N-[(4-ethoxyphenyl)methyl]acetamide
CID 20991624
N-[(3,4-diethoxyphenyl)methyl]-2-phenoxyacetamide
CID 6472714
N-[[3-chloro-5-ethoxy-4-(2-phenylethoxy)phenyl]methyl]-2-cyanoacetamide
CID 20990441
2-cyano-N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]acetamide
CID 108537298

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide (CID 20990961) is 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide is CCOc1ccccc1OCCOc1ccc(CNC(=O)CC#N)cc1OCC.
What is the InChIKey of 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide?
The InChIKey is AKQFEFVZKNPFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-26-18-7-5-6-8-19(18)28-13-14-29-20-10-9-17(15-21(20)27-4-2)16-24-22(25)11-12-23/h5-10,15H,3-4,11,13-14,16H2,1-2H3,(H,24,25).
What are the key properties of 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide?
2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 3.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methyl]acetamide is sourced from PubChem (CID 20990961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).