(E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid

C14H19NO3 — CID 103268799

IUPAC(E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid
SMILESCOCCc1ccccc1NC/C(C)=C/C(=O)O
InChIInChI=1S/C14H19NO3/c1-11(9-14(16)17)10-15-13-6-4-3-5-12(13)7-8-18-2/h3-6,9,15H,7-8,10H2,1-2H3,(H,16,17)/b11-9+
InChIKeyONRIROKEUKDQKL-PKNBQFBNSA-N
MW249.31 g/mol
LogP2.32
Rot. Bonds7

About (E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid

(E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid (PubChem CID 103268799) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid
PubChem CID103268799
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid
SMILESCOCCc1ccccc1NC/C(C)=C/C(=O)O
InChIInChI=1S/C14H19NO3/c1-11(9-14(16)17)10-15-13-6-4-3-5-12(13)7-8-18-2/h3-6,9,15H,7-8,10H2,1-2H3,(H,16,17)/b11-9+
InChIKeyONRIROKEUKDQKL-PKNBQFBNSA-N
XLogP2.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid
CID 103233513
(E)-3-[2-(2-methoxyethyl)anilino]prop-2-enoic acid
CID 103268817
2-hydroxy-3-[2-(2-methoxyethyl)anilino]-2-methylpropanoic acid
CID 102905071
N-[2-[2-(2-methoxyethyl)anilino]ethyl]acetamide
CID 107530128
2-[2-(2-methoxyethyl)anilino]-N-propylacetamide
CID 102847374
3-[2-(2-methoxyethyl)anilino]-2-methylpropanoic acid
CID 102905114
2-[[2-(2-methoxyethyl)anilino]methyl]benzoic acid
CID 103268818
3-methoxy-2-[2-(2-methoxyethyl)anilino]propanoic acid
CID 103268791
(E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid
CID 102906598
N-[2-(2-methoxyethyl)phenyl]-2-methylpropanamide
CID 18982774
3-[2-(2-methoxyethyl)anilino]propan-1-ol
CID 102847222
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid (CID 103268799) is (E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid is COCCc1ccccc1NC/C(C)=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid?
The InChIKey is ONRIROKEUKDQKL-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(9-14(16)17)10-15-13-6-4-3-5-12(13)7-8-18-2/h3-6,9,15H,7-8,10H2,1-2H3,(H,16,17)/b11-9+.
What are the key properties of (E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid?
(E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103268799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).