(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid

C14H19NO4 — CID 116956334

IUPAC(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1ccc(OC)c(C)c1OC
InChIInChI=1S/C14H19NO4/c1-9-12(18-3)7-5-10(14(9)19-4)11(15-2)6-8-13(16)17/h5-8,11,15H,1-4H3,(H,16,17)/b8-6+
InChIKeyUSDXPLZALKMFOE-SOFGYWHQSA-N
MW265.31 g/mol
LogP1.91
Rot. Bonds6

About (E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid

(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid (PubChem CID 116956334) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
PubChem CID116956334
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1ccc(OC)c(C)c1OC
InChIInChI=1S/C14H19NO4/c1-9-12(18-3)7-5-10(14(9)19-4)11(15-2)6-8-13(16)17/h5-8,11,15H,1-4H3,(H,16,17)/b8-6+
InChIKeyUSDXPLZALKMFOE-SOFGYWHQSA-N
XLogP1.91
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
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-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956328
(E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956327
(E)-4-(5-ethyl-2-methoxyphenyl)-4-(methylamino)but-2-enoic acid
CID 116956314
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956330
2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid
CID 116957379
(E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956287
(E)-4-(2,4-dimethoxy-6-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956367
3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 116932022
1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one
CID 116835996
2-[amino-(2,4-dimethoxy-3-methylphenyl)methyl]butanoic acid
CID 116945089
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid (CID 116956334) is (E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid is CNC(/C=C/C(=O)O)c1ccc(OC)c(C)c1OC.
What is the InChIKey of (E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
The InChIKey is USDXPLZALKMFOE-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-12(18-3)7-5-10(14(9)19-4)11(15-2)6-8-13(16)17/h5-8,11,15H,1-4H3,(H,16,17)/b8-6+.
What are the key properties of (E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid is sourced from PubChem (CID 116956334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).