3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid

C14H19NO4 — CID 82317570

IUPAC3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(OC)cc1OC
InChIInChI=1S/C14H19NO4/c1-4-8-15(9-7-14(16)17)12-6-5-11(18-2)10-13(12)19-3/h4-6,10H,1,7-9H2,2-3H3,(H,16,17)
InChIKeyUEFXMPJYGFQIEL-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.17
Rot. Bonds8

About 3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid

3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid (PubChem CID 82317570) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
PubChem CID82317570
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(OC)cc1OC
InChIInChI=1S/C14H19NO4/c1-4-8-15(9-7-14(16)17)12-6-5-11(18-2)10-13(12)19-3/h4-6,10H,1,7-9H2,2-3H3,(H,16,17)
InChIKeyUEFXMPJYGFQIEL-UHFFFAOYSA-N
XLogP2.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethoxy-N-propylanilino)butanoic acid
CID 100521291
3-(N-acetyl-2,4-dimethoxyanilino)-N-prop-2-enylpropanamide
CID 113130062
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid
CID 82318414
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
CID 95507626
3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
CID 82317625
2-[(2,5-dimethoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 39364528
3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid
CID 82327972
4-(2,5-dimethoxy-N-propylanilino)butanoic acid
CID 100521422
2-methoxy-1-N,1-N-bis(prop-2-enyl)benzene-1,4-diamine
CID 155148654
3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
CID 82317541
3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
CID 84754729

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid?
The IUPAC name of 3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid (CID 82317570) is 3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid.
What is the SMILES notation for 3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid?
The canonical SMILES for 3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid is C=CCN(CCC(=O)O)c1ccc(OC)cc1OC.
What is the InChIKey of 3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid?
The InChIKey is UEFXMPJYGFQIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-8-15(9-7-14(16)17)12-6-5-11(18-2)10-13(12)19-3/h4-6,10H,1,7-9H2,2-3H3,(H,16,17).
What are the key properties of 3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid?
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid is sourced from PubChem (CID 82317570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).