N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide

C21H24N2O2 — CID 22682093

IUPACN-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide
SMILESCc1ccc(C(C)(C)C)c(Oc2ccc(CNC(=O)CC#N)cc2)c1
InChIInChI=1S/C21H24N2O2/c1-15-5-10-18(21(2,3)4)19(13-15)25-17-8-6-16(7-9-17)14-23-20(24)11-12-22/h5-10,13H,11,14H2,1-4H3,(H,23,24)
InChIKeyQAFCTQWFQXKUFY-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.61
Rot. Bonds5

About N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide

N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide (PubChem CID 22682093) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide
PubChem CID22682093
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide
SMILESCc1ccc(C(C)(C)C)c(Oc2ccc(CNC(=O)CC#N)cc2)c1
InChIInChI=1S/C21H24N2O2/c1-15-5-10-18(21(2,3)4)19(13-15)25-17-8-6-16(7-9-17)14-23-20(24)11-12-22/h5-10,13H,11,14H2,1-4H3,(H,23,24)
InChIKeyQAFCTQWFQXKUFY-UHFFFAOYSA-N
XLogP4.61
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923158
2-cyano-N-[[4-(4-methoxyphenoxy)phenyl]methyl]acetamide
CID 20984709
N-[2-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]ethyl]-2-cyanoacetamide
CID 22687035
2-cyano-N-[(4-ethoxyphenyl)methyl]acetamide
CID 20991624
2-cyano-N-[[4-(4-phenylphenoxy)phenyl]methyl]acetamide
CID 20985387
2-cyano-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20984627
4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile
CID 81273121
2-cyano-N-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20989951
2-cyano-N-[2-(2,4-dimethylphenyl)-2-methylpropyl]acetamide
CID 115173418
2-cyano-N-[(3-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 20985064
2-cyano-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]acetamide
CID 20984569
2-cyano-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]acetamide
CID 115173415

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide?
The IUPAC name of N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide (CID 22682093) is N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide.
What is the SMILES notation for N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide?
The canonical SMILES for N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide is Cc1ccc(C(C)(C)C)c(Oc2ccc(CNC(=O)CC#N)cc2)c1.
What is the InChIKey of N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide?
The InChIKey is QAFCTQWFQXKUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-5-10-18(21(2,3)4)19(13-15)25-17-8-6-16(7-9-17)14-23-20(24)11-12-22/h5-10,13H,11,14H2,1-4H3,(H,23,24).
What are the key properties of N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide?
N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide has a molecular weight of 336.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide is sourced from PubChem (CID 22682093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).