2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid

C13H15NO5 — CID 125473237

IUPAC2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid
SMILESC=CC(=O)N(CC(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H15NO5/c1-4-12(15)14(8-13(16)17)9-5-6-10(18-2)11(7-9)19-3/h4-7H,1,8H2,2-3H3,(H,16,17)
InChIKeyZBQVFYWGALLOJJ-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.31
Rot. Bonds6

About 2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid

2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid (PubChem CID 125473237) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid
PubChem CID125473237
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid
SMILESC=CC(=O)N(CC(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H15NO5/c1-4-12(15)14(8-13(16)17)9-5-6-10(18-2)11(7-9)19-3/h4-7H,1,8H2,2-3H3,(H,16,17)
InChIKeyZBQVFYWGALLOJJ-UHFFFAOYSA-N
XLogP1.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 175533762
3-(N-acetyl-3,4-dimethoxyanilino)-N-prop-2-enylpropanamide
CID 113130181
N-(2-aminoethyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 28769902
N-(chloromethyl)-3,4-dimethoxy-N-methylaniline
CID 115262807
N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide
CID 166415437
2-(N-acetyl-3,4-dimethoxyanilino)-N-tert-butylacetamide
CID 113174873
2-[(2,5-dimethoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 39364528
2-[(4-ethoxy-3-methoxybenzoyl)-prop-2-enylamino]acetic acid
CID 79264534
4-[(3,4-dimethoxyphenyl)-(2-methoxyethyl)carbamoyl]benzoic acid
CID 119186551
N-(4-methoxyphenyl)-N-(3-oxopentyl)prop-2-enamide
CID 101380942
N-(3,4-dimethoxyphenyl)-N-ethyl-4-hydroxybenzamide
CID 142915133
3-(N-acetyl-3,4-dimethoxyanilino)-N-propan-2-ylpropanamide
CID 113130179

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid?
The IUPAC name of 2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid (CID 125473237) is 2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid.
What is the SMILES notation for 2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid?
The canonical SMILES for 2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid is C=CC(=O)N(CC(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid?
The InChIKey is ZBQVFYWGALLOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-4-12(15)14(8-13(16)17)9-5-6-10(18-2)11(7-9)19-3/h4-7H,1,8H2,2-3H3,(H,16,17).
What are the key properties of 2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid?
2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid has a molecular weight of 265.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid is sourced from PubChem (CID 125473237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).