(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid

C13H17NO4 — CID 115236962

IUPAC(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
SMILESCOc1ccc(OC)c(N(C)C/C=C/C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-14(8-4-5-13(15)16)11-9-10(17-2)6-7-12(11)18-3/h4-7,9H,8H2,1-3H3,(H,15,16)/b5-4+
InChIKeyPJTHEEKECAOXLZ-SNAWJCMRSA-N
MW251.28 g/mol
LogP1.78
Rot. Bonds6

About (E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid

(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid (PubChem CID 115236962) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
PubChem CID115236962
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
SMILESCOc1ccc(OC)c(N(C)C/C=C/C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-14(8-4-5-13(15)16)11-9-10(17-2)6-7-12(11)18-3/h4-7,9H,8H2,1-3H3,(H,15,16)/b5-4+
InChIKeyPJTHEEKECAOXLZ-SNAWJCMRSA-N
XLogP1.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.78
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

(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
CID 115237180
(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
CID 115236996
(E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid
CID 115236974
methyl 2-(2,5-dimethoxy-N-methylanilino)acetate
CID 115232741
3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid
CID 115136466
N-(2,5-dimethoxyphenyl)-N-methyl-2-sulfanylacetamide
CID 115167004
methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174206
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316
4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871
(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
CID 115236953
2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 117041801

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid (CID 115236962) is (E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid is COc1ccc(OC)c(N(C)C/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid?
The InChIKey is PJTHEEKECAOXLZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14(8-4-5-13(15)16)11-9-10(17-2)6-7-12(11)18-3/h4-7,9H,8H2,1-3H3,(H,15,16)/b5-4+.
What are the key properties of (E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid?
(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid is sourced from PubChem (CID 115236962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).