3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid

C15H20N2O4 — CID 82326650

IUPAC3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(=O)Nc1ccccc1OC
InChIInChI=1S/C15H20N2O4/c1-3-9-17(10-8-15(19)20)11-14(18)16-12-6-4-5-7-13(12)21-2/h3-7H,1,8-11H2,2H3,(H,16,18)(H,19,20)
InChIKeyQXWORHSDLDVWII-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.60
Rot. Bonds9

About 3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid

3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid (PubChem CID 82326650) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
PubChem CID82326650
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(=O)Nc1ccccc1OC
InChIInChI=1S/C15H20N2O4/c1-3-9-17(10-8-15(19)20)11-14(18)16-12-6-4-5-7-13(12)21-2/h3-7H,1,8-11H2,2H3,(H,16,18)(H,19,20)
InChIKeyQXWORHSDLDVWII-UHFFFAOYSA-N
XLogP1.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326624
2-[acetyl(prop-2-enyl)amino]-N-(2-methoxyphenyl)acetamide
CID 84571235
2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-N-prop-2-enylacetamide
CID 27239631
2-[bis(2-hydroxyethyl)amino]-N-(2-methoxyphenyl)acetamide
CID 18870897
3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326611
3-[ethyl-[2-(2-methoxyanilino)-2-oxoethyl]amino]-N-(2-methylsulfanylphenyl)propanamide
CID 55482070
3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326878
2-[2-phenylethyl(prop-2-enyl)amino]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 52783393
N-benzyl-2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]acetamide
CID 9168900
N-(2-acetylphenyl)-2-[2-hydroxyethyl(prop-2-enyl)amino]acetamide
CID 115631892
2-[hexyl(propyl)amino]-N-(2-methoxyphenyl)acetamide
CID 78820994
2-[ethyl-[2-(2-methoxyanilino)-2-oxoethyl]amino]-N-(2-phenylphenyl)acetamide
CID 4882753

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid (CID 82326650) is 3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)CC(=O)Nc1ccccc1OC.
What is the InChIKey of 3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The InChIKey is QXWORHSDLDVWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-9-17(10-8-15(19)20)11-14(18)16-12-6-4-5-7-13(12)21-2/h3-7H,1,8-11H2,2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82326650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).