methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate

C19H21NO4 — CID 53266248

IUPACmethyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H21NO4/c1-12-5-10-17(11-13(12)2)24-14(3)18(21)20-16-8-6-15(7-9-16)19(22)23-4/h5-11,14H,1-4H3,(H,20,21)
InChIKeyAQZWRAZIIULUJN-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.50
Rot. Bonds5

About methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate

methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate (PubChem CID 53266248) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
PubChem CID53266248
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H21NO4/c1-12-5-10-17(11-13(12)2)24-14(3)18(21)20-16-8-6-15(7-9-16)19(22)23-4/h5-11,14H,1-4H3,(H,20,21)
InChIKeyAQZWRAZIIULUJN-UHFFFAOYSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
N-(4-acetylphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 53266489
methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191615
2-(3,4-dimethylphenoxy)-N-(4-methylphenyl)propanamide
CID 53266277
methyl 4-[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965103
2-(3,4-dimethylphenoxy)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133166592
methyl 4-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7667506
N-(4-tert-butylphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 53266599
methyl 4-[2-(4-fluorophenoxy)propanoylamino]benzoate
CID 2934711
methyl 4-[2-(3-methoxyphenoxy)propanoylamino]benzoate
CID 19203887
2-(3,4-dimethylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 2937968
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 95077681

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate (CID 53266248) is methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)Oc2ccc(C)c(C)c2)cc1.
What is the InChIKey of methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate?
The InChIKey is AQZWRAZIIULUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-5-10-17(11-13(12)2)24-14(3)18(21)20-16-8-6-15(7-9-16)19(22)23-4/h5-11,14H,1-4H3,(H,20,21).
What are the key properties of methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate?
methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 53266248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).