2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide

C17H23N3O3 — CID 108924299

IUPAC2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)NCCCNC(=O)CC#N)c1C
InChIInChI=1S/C17H23N3O3/c1-12-5-6-13(2)17(14(12)3)23-11-16(22)20-10-4-9-19-15(21)7-8-18/h5-6H,4,7,9-11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyHYVPRLQOZGSNEG-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.53
Rot. Bonds8

About 2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide

2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide (PubChem CID 108924299) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide
PubChem CID108924299
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)NCCCNC(=O)CC#N)c1C
InChIInChI=1S/C17H23N3O3/c1-12-5-6-13(2)17(14(12)3)23-11-16(22)20-10-4-9-19-15(21)7-8-18/h5-6H,4,7,9-11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyHYVPRLQOZGSNEG-UHFFFAOYSA-N
XLogP1.53
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[2-[4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20990071
N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide
CID 108572761
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108922052
2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide
CID 62017573
ethyl [4-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932308
2-(2,6-dimethylphenoxy)-N-[6-[[2-(2,6-dimethylphenoxy)acetyl]amino]hexyl]acetamide
CID 3463804
N-(3-acetamidopropyl)-2-(2,6-dimethylphenoxy)acetamide
CID 38448955
2-cyano-N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]acetamide
CID 108537298
2-cyano-N-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 20993463
N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide
CID 108924383
phenyl N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572762
4-[[[2-(2,3,6-trimethylphenoxy)acetyl]amino]methyl]benzamide
CID 108766269

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide?
The IUPAC name of 2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide (CID 108924299) is 2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide.
What is the SMILES notation for 2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide?
The canonical SMILES for 2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide is Cc1ccc(C)c(OCC(=O)NCCCNC(=O)CC#N)c1C.
What is the InChIKey of 2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide?
The InChIKey is HYVPRLQOZGSNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-5-6-13(2)17(14(12)3)23-11-16(22)20-10-4-9-19-15(21)7-8-18/h5-6H,4,7,9-11H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of 2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide?
2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide has a molecular weight of 317.39 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide is sourced from PubChem (CID 108924299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).