2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate

C20H23NO4 — CID 86906524

IUPAC2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCCOc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4/c1-15-8-10-17(11-9-15)19(21-16(2)22)14-20(23)25-13-12-24-18-6-4-3-5-7-18/h3-11,19H,12-14H2,1-2H3,(H,21,22)
InChIKeyAMTQCJZXFYWAOH-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.18
Rot. Bonds8

About 2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate

2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate (PubChem CID 86906524) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
PubChem CID86906524
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCCOc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4/c1-15-8-10-17(11-9-15)19(21-16(2)22)14-20(23)25-13-12-24-18-6-4-3-5-7-18/h3-11,19H,12-14H2,1-2H3,(H,21,22)
InChIKeyAMTQCJZXFYWAOH-UHFFFAOYSA-N
XLogP3.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378852
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
(3R)-3-(4-methylphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 9429721
prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 78805084
3-acetamido-3-(4-chlorophenyl)-N-(3-phenoxypropyl)propanamide
CID 51256293
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
(2-phenyl-1,3-oxazol-4-yl)methyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378910
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 5039727
3-acetamido-N-(2-amino-1-naphthalen-2-ylethyl)-3-(4-methylphenyl)propanamide
CID 120567799

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate?
The IUPAC name of 2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate (CID 86906524) is 2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate.
What is the SMILES notation for 2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate?
The canonical SMILES for 2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate is CC(=O)NC(CC(=O)OCCOc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate?
The InChIKey is AMTQCJZXFYWAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-15-8-10-17(11-9-15)19(21-16(2)22)14-20(23)25-13-12-24-18-6-4-3-5-7-18/h3-11,19H,12-14H2,1-2H3,(H,21,22).
What are the key properties of 2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate?
2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate has a molecular weight of 341.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 86906524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).