N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide

C17H26N2O3 — CID 108572761

IUPACN-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide
SMILESCCCC(=O)NCCNC(=O)COc1c(C)ccc(C)c1C
InChIInChI=1S/C17H26N2O3/c1-5-6-15(20)18-9-10-19-16(21)11-22-17-13(3)8-7-12(2)14(17)4/h7-8H,5-6,9-11H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyCMPBGDVQWNQDCR-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.02
Rot. Bonds8

About N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide

N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide (PubChem CID 108572761) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide
PubChem CID108572761
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC NameN-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide
SMILESCCCC(=O)NCCNC(=O)COc1c(C)ccc(C)c1C
InChIInChI=1S/C17H26N2O3/c1-5-6-15(20)18-9-10-19-16(21)11-22-17-13(3)8-7-12(2)14(17)4/h7-8H,5-6,9-11H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyCMPBGDVQWNQDCR-UHFFFAOYSA-N
XLogP2.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate
CID 108919090
3-cyclohexyl-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide
CID 108541528
phenyl N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572762
N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]butanamide
CID 108572434
2-thiophen-2-yl-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 108541512
N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]cyclohexanecarboxamide
CID 108538932
2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide
CID 108924299
3,4-dimethoxy-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]benzamide
CID 108537745
2-(3-amino-2,6-dimethylphenoxy)-N-ethylacetamide
CID 62018130
2-(4-methylphenoxy)-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101131
2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide
CID 108541454
2-(2-methoxyphenoxy)-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101132

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide?
The IUPAC name of N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide (CID 108572761) is N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide.
What is the SMILES notation for N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide?
The canonical SMILES for N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide is CCCC(=O)NCCNC(=O)COc1c(C)ccc(C)c1C.
What is the InChIKey of N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide?
The InChIKey is CMPBGDVQWNQDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-6-15(20)18-9-10-19-16(21)11-22-17-13(3)8-7-12(2)14(17)4/h7-8H,5-6,9-11H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide?
N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide has a molecular weight of 306.41 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide is sourced from PubChem (CID 108572761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).