2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide

C22H27ClN2O4 — CID 108541454

IUPAC2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide
SMILESCc1ccc(C)c(OCC(=O)NCCNC(=O)C(C)Oc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H27ClN2O4/c1-14-5-6-15(2)21(16(14)3)28-13-20(26)24-11-12-25-22(27)17(4)29-19-9-7-18(23)8-10-19/h5-10,17H,11-13H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyRGCYZBWERJCVRV-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.34
Rot. Bonds9

About 2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide

2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide (PubChem CID 108541454) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide
PubChem CID108541454
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide
SMILESCc1ccc(C)c(OCC(=O)NCCNC(=O)C(C)Oc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H27ClN2O4/c1-14-5-6-15(2)21(16(14)3)28-13-20(26)24-11-12-25-22(27)17(4)29-19-9-7-18(23)8-10-19/h5-10,17H,11-13H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyRGCYZBWERJCVRV-UHFFFAOYSA-N
XLogP3.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.34
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-(4-chlorophenoxy)-N-[2-(propanoylamino)ethyl]propanamide
CID 108541480
2-(4-chlorophenoxy)-N-[2-[[2-(4-chlorophenyl)acetyl]amino]ethyl]propanamide
CID 108572718
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-2-(4-hydroxyphenoxy)propanamide
CID 108539886
N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide
CID 108572761
N-[2-[(2-phenoxyacetyl)amino]ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108541576
4-chloro-N-[2-[2-(4-methylphenoxy)propanoylamino]ethyl]benzamide
CID 134039933
(2R)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide
CID 41368435
phenyl N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572762
2-(4-chlorophenoxy)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]propanehydrazide
CID 4944212
2-(4-chlorophenoxy)-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 18145731
2-(4-propan-2-ylphenoxy)-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]propanamide
CID 4954241

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide (CID 108541454) is 2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide is Cc1ccc(C)c(OCC(=O)NCCNC(=O)C(C)Oc2ccc(Cl)cc2)c1C.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide?
The InChIKey is RGCYZBWERJCVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-14-5-6-15(2)21(16(14)3)28-13-20(26)24-11-12-25-22(27)17(4)29-19-9-7-18(23)8-10-19/h5-10,17H,11-13H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide?
2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide has a molecular weight of 418.92 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]propanamide is sourced from PubChem (CID 108541454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).