N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide

C22H25N3O3 — CID 108923561

IUPACN-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1ccccc1C(C)C)C(=O)Nc1ccccc1CNC(=O)CC#N
InChIInChI=1S/C22H25N3O3/c1-15(2)18-9-5-7-11-20(18)28-16(3)22(27)25-19-10-6-4-8-17(19)14-24-21(26)12-13-23/h4-11,15-16H,12,14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyGTVKAUSXFIILNL-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.75
Rot. Bonds8

About N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide

N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide (PubChem CID 108923561) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide
PubChem CID108923561
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1ccccc1C(C)C)C(=O)Nc1ccccc1CNC(=O)CC#N
InChIInChI=1S/C22H25N3O3/c1-15(2)18-9-5-7-11-20(18)28-16(3)22(27)25-19-10-6-4-8-17(19)14-24-21(26)12-13-23/h4-11,15-16H,12,14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyGTVKAUSXFIILNL-UHFFFAOYSA-N
XLogP3.75
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-propan-2-ylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 28636193
(2S)-2-(2-propan-2-ylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 28636194
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 108923165
N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108923572
2-cyano-N-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 22681411
N-(2-methylpropyl)-2-[2-(2-propan-2-ylphenoxy)propanoylamino]benzamide
CID 43875587
N-[(2-fluorophenyl)methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 17068382
ethyl 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 93487292
ethyl 2-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 93487291
(2R)-N-ethyl-2-(2-propan-2-ylphenoxy)propanamide
CID 92685149
N-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923717
(2R)-N-(2-cyanophenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7613071

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide (CID 108923561) is N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide is CC(Oc1ccccc1C(C)C)C(=O)Nc1ccccc1CNC(=O)CC#N.
What is the InChIKey of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide?
The InChIKey is GTVKAUSXFIILNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(2)18-9-5-7-11-20(18)28-16(3)22(27)25-19-10-6-4-8-17(19)14-24-21(26)12-13-23/h4-11,15-16H,12,14H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide?
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide has a molecular weight of 379.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 108923561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).