methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate

C19H22N2O4 — CID 120610132

IUPACmethyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(NC(=O)CCc2ccccc2N)cc1
InChIInChI=1S/C19H22N2O4/c1-24-19(23)12-13-25-16-9-7-15(8-10-16)21-18(22)11-6-14-4-2-3-5-17(14)20/h2-5,7-10H,6,11-13,20H2,1H3,(H,21,22)
InChIKeyAOLOQAAXLXLPEJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.78
Rot. Bonds8

About methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate

methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate (PubChem CID 120610132) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate
PubChem CID120610132
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(NC(=O)CCc2ccccc2N)cc1
InChIInChI=1S/C19H22N2O4/c1-24-19(23)12-13-25-16-9-7-15(8-10-16)21-18(22)11-6-14-4-2-3-5-17(14)20/h2-5,7-10H,6,11-13,20H2,1H3,(H,21,22)
InChIKeyAOLOQAAXLXLPEJ-UHFFFAOYSA-N
XLogP2.78
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-(4-heptoxyphenyl)propanamide
CID 54795522
3-(2-aminophenyl)-N-[4-(cyclopropylmethoxy)phenyl]propanamide;hydrochloride
CID 120610801
3-(2-aminophenyl)-N-[3-(2-phenoxyethoxy)phenyl]propanamide
CID 54795447
3-(2-aminophenyl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 28713819
3-(2-aminophenyl)-N-(4-chlorophenyl)propanamide
CID 28713936
3-(2-aminophenyl)-N-(4-methylsulfanylphenyl)propanamide
CID 107272723
3-(2-aminophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]propanamide;hydrochloride
CID 120610173
3-(2-chlorophenyl)-N-(4-propoxyphenyl)propanamide
CID 17179035
N-(4-butoxyphenyl)-3-(2-chlorophenyl)propanamide
CID 17179033
3-(2-aminophenyl)-N-[3-(2-ethoxyethoxy)phenyl]propanamide
CID 54795478
3-(2-aminophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]propanamide;hydrochloride
CID 120608573
3-(2-aminophenyl)-N-(3,5-dimethylphenyl)propanamide
CID 28713886

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate?
The IUPAC name of methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate (CID 120610132) is methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate?
The canonical SMILES for methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate is COC(=O)CCOc1ccc(NC(=O)CCc2ccccc2N)cc1.
What is the InChIKey of methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate?
The InChIKey is AOLOQAAXLXLPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-24-19(23)12-13-25-16-9-7-15(8-10-16)21-18(22)11-6-14-4-2-3-5-17(14)20/h2-5,7-10H,6,11-13,20H2,1H3,(H,21,22).
What are the key properties of methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate?
methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate has a molecular weight of 342.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(2-aminophenyl)propanoylamino]phenoxy]propanoate is sourced from PubChem (CID 120610132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).