N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide

C22H25N3O3 — CID 108923572

IUPACN-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)NCc1ccccc1NC(=O)CC#N
InChIInChI=1S/C22H25N3O3/c1-15(2)17-8-10-19(11-9-17)28-16(3)22(27)24-14-18-6-4-5-7-20(18)25-21(26)12-13-23/h4-11,15-16H,12,14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyIJDFWRUWOKLBEO-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.75
Rot. Bonds8

About N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide

N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide (PubChem CID 108923572) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide
PubChem CID108923572
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)NCc1ccccc1NC(=O)CC#N
InChIInChI=1S/C22H25N3O3/c1-15(2)17-8-10-19(11-9-17)28-16(3)22(27)24-14-18-6-4-5-7-20(18)25-21(26)12-13-23/h4-11,15-16H,12,14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyIJDFWRUWOKLBEO-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

N-[2-[(2-cyanoacetyl)amino]phenyl]-2-(4-hydroxyphenoxy)propanamide
CID 108922880
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 108923561
(2S)-N-benzyl-2-(4-propan-2-ylphenoxy)propanamide
CID 9239248
2-cyano-N-[2-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923654
2-cyano-N-[2-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923594
2-(4-propan-2-ylphenoxy)-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]propanamide
CID 4954241
2-cyano-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]acetamide
CID 108923450
N-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923717
N-[2-[[2-(4-chlorophenoxy)propanoylamino]methyl]phenyl]pyridine-3-carboxamide
CID 108925952
[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928616
N-(2-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 4953593
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 108923757

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide (CID 108923572) is N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide is CC(Oc1ccc(C(C)C)cc1)C(=O)NCc1ccccc1NC(=O)CC#N.
What is the InChIKey of N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide?
The InChIKey is IJDFWRUWOKLBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(2)17-8-10-19(11-9-17)28-16(3)22(27)24-14-18-6-4-5-7-20(18)25-21(26)12-13-23/h4-11,15-16H,12,14H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide?
N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-2-(4-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]phenyl]methyl]-2-(4-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 108923572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).