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

C23H27N3O3 — CID 108923158

IUPACN-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(CNC(=O)CC#N)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C23H27N3O3/c1-16-5-10-20(19(13-16)23(2,3)4)29-15-22(28)26-18-8-6-17(7-9-18)14-25-21(27)11-12-24/h5-10,13H,11,14-15H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyGUZFZRGHWLOJQV-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.84
Rot. Bonds7

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

N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide (PubChem CID 108923158) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
PubChem CID108923158
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(CNC(=O)CC#N)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C23H27N3O3/c1-16-5-10-20(19(13-16)23(2,3)4)29-15-22(28)26-18-8-6-17(7-9-18)14-25-21(27)11-12-24/h5-10,13H,11,14-15H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyGUZFZRGHWLOJQV-UHFFFAOYSA-N
XLogP3.84
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide with MolForge

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Related Compounds

tert-butyl N-[3-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920485
N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide
CID 22682093
2-cyano-N-[3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923905
2-cyano-N-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108923308
tert-butyl N-[2-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917549
2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923167
2-(2-tert-butyl-5-methylphenoxy)-N-(4-fluorophenyl)acetamide
CID 675188
tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920439
2-(2-tert-butylphenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 54776459
2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide
CID 108922038
[3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929047
2-cyano-N-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923257

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide?
The IUPAC name of N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide (CID 108923158) is N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide.
What is the SMILES notation for N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide?
The canonical SMILES for N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide is Cc1ccc(OCC(=O)Nc2ccc(CNC(=O)CC#N)cc2)c(C(C)(C)C)c1.
What is the InChIKey of N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide?
The InChIKey is GUZFZRGHWLOJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-5-10-20(19(13-16)23(2,3)4)29-15-22(28)26-18-8-6-17(7-9-18)14-25-21(27)11-12-24/h5-10,13H,11,14-15H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide?
N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide has a molecular weight of 393.49 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methyl]-2-cyanoacetamide is sourced from PubChem (CID 108923158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).